Time stamp: Sun Jul 12 08:52:02 2020 Diamond (C)

12 Diamond (C)

(Previous)    Tetradeuteromethane (ZZZWEQ14)
(Back)          Elements: C 1 (Z = 64)     (Periodic Table)
(Next)          Lithium acetylide (Li2C2) (ICSD 89535)
Precious gems: Diamond, Sapphire (corundum), Ruby (corundum), Spinel, Aquamarine, Topaz, Amethyst (quartz), Citrine (quartz), Tanzanite, Zircon, Peridot (forsterite)

Some allotropes of carbon are: Graphite, Diamond, Lonsdaleite, Buckminsterfullerene, Glitter, bct-Carbon and bct-Carbon P=20GP (C)
Moh's scale: 1: talc, 2: gypsum, 3: calcite, 4: fluorite, 5: apatite, 6: orthoclase, 7: quartz, 8: topaz, 9: corundum, and 10: diamond
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     3.57   3.57   3.57  90.00  90.00  90.00      5.67  3.516            7.8 calc'd using PM7
                                       PM7:     3.57   3.57   3.57  90.00  90.00  90.00      5.69  3.503            7.8 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     3.59   3.59   3.59  90.00  90.00  90.00      5.80  3.440            1.5 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 18:33:41 Feb 24 2020 @ 06:16:00 ARC file May 23 2020 @ 09:46:56
  X-Ray data set:
 1SCF MERS=(4,4,4) BCC SYMMETRY Z=1
 Diamond
 h=0.7 hr=guess
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.54448000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     4.63344000 +0   38.9424410 +0    0.0000000 +0     2     1     0
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0     3     2     1
  C     2.95745404 +0   58.5178460 +0  -30.0000000 +0     4     3     1
  C     1.54448000 +0   58.5178460 +0  180.0000000 +0     5     4     3
  C     4.63344000 +0   38.9424410 +0  120.0000000 +0     6     5     1
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0     7     6     5
  C     5.27540351 +0   95.6004090 +0  -73.8978860 +0     8     7     3
  C     1.54448000 +0   95.6004090 +0  180.0000000 +0     9     8     7
  C     4.63344000 +0   38.9424410 +0   30.0000000 +0    10     9     5
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    11    10     9
  C     2.95745404 +0   58.5178460 +0  -90.0000000 +0    12    11     5
  C     1.54448000 +0   58.5178460 +0  180.0000000 +0    13    12    11
  C     4.63344000 +0   38.9424410 +0  120.0000000 +0    14    13     9
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    15    14    13
  C     5.84730691 +0  116.1182670 +0   13.8978860 +0    16    15    11
  C     1.54448000 +0  116.1182670 +0  180.0000000 +0    17    16    15
  C     4.63344000 +0   38.9424410 +0  -90.0000000 +0    18    17     5
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    19    18    17
  C     5.27540351 +0   95.6004090 +0   46.1021140 +0    20    19     3
  C     1.54448000 +0   95.6004090 +0  180.0000000 +0    21    20    19
  C     4.63344000 +0   38.9424410 +0  -90.0000000 +0    22    21     9
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    23    22    21
  C     2.95745404 +0   58.5178460 +0   30.0000000 +0    24    23     5
  C     1.54448000 +0   58.5178460 +0  180.0000000 +0    25    24    23
  C     4.63344000 +0   38.9424410 +0 -120.0000000 +0    26    25     9
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    27    26    25
  C     5.27540351 +0   95.6004090 +0   46.1021140 +0    28    27    11
  C     1.54448000 +0   95.6004090 +0  180.0000000 +0    29    28    27
  C     4.63344000 +0   38.9424410 +0   30.0000000 +0    30    29    25
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    31    30    29
  C     5.84730691 +0  116.1182670 +0  133.8978860 +0    32    31    13
  C     1.54448000 +0  116.1182670 +0  180.0000000 +0    33    32    31
  C     4.63344000 +0   38.9424410 +0  -90.0000000 +0    34    33    21
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    35    34    33
  C     2.95745404 +0   58.5178460 +0   60.0000000 +0    36    35    23
  C     1.54448000 +0   58.5178460 +0  180.0000000 +0    37    36    35
  C     4.63344000 +0   38.9424410 +0  -90.0000000 +0    38    37    25
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    39    38    37
  C     5.27540351 +0   95.6004090 +0   76.1021140 +0    40    39    27
  C     1.54448000 +0   95.6004090 +0  -28.2724940 +0    41    40    19
  C     4.63344000 +0   38.9424410 +0  -90.0000000 +0    42    41    29
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    43    42    41
  C     2.95745404 +0   58.5178460 +0  -90.0000000 +0    44    43    37
  C     1.54448000 +0   58.5178460 +0  180.0000000 +0    45    44    43
  C     4.63344000 +0   38.9424410 +0   30.0000000 +0    46    45    43
  C     1.54448000 +0   38.9424410 +0    0.0000000 +0    47    46    25
  C     5.84730691 +0  116.1182670 +0  133.8978860 +0    48    47    31
  C     1.54448000 +0  116.1182670 +0   65.4161090 +0    49    48    27
  C     4.63344000 +0   38.9424410 +0 -120.0000000 +0    50    49    33
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    51    50    49
  C     5.27540351 +0   95.6004090 +0   76.1021140 +0    52    51    39
  C     1.54448000 +0   95.6004090 +0  180.0000000 +0    53    52    51
  C     4.63344000 +0   38.9424410 +0  -90.0000000 +0    54    53    41
  C     1.54448000 +0   38.9424410 +0  180.0000000 +0    55    54    53
  C     2.95745404 +0   58.5178460 +0   60.0000000 +0    56    55    43
  C     1.54448000 +0   58.5178460 +0  -33.5573100 +0    57    56    37
  C     4.63344000 +0   38.9424410 +0  -90.0000000 +0    58    57    45
  C     1.54448000 +0   38.9424410 +0    0.0000000 +0    59    58    37
  C     5.27540351 +0   95.6004090 +0  -73.8978860 +0    60    59    55
  C     1.54448000 +0   95.6004090 +0  180.0000000 +0    61    60    59
  C     4.63344000 +0   38.9424410 +0   30.0000000 +0    62    61    57
  C     1.54448000 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     2.52212528 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     2.52212528 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     2.52212528 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv     7.13364755 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv     7.13364755 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv     7.13364755 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70
 

  Optimized PM7 data set:
 MERS=(4,4,4) BCC SYMMETRY Z=1 GNORM=4
 Diamond
 h=0.7 hr=guess
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.54646429 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     4.63939286 +0   38.9424410 +0    0.0000000 +0     2     1     0
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0     3     2     1
  C     2.96125366 +0   58.5178460 +0  -30.0000000 +0     4     3     1
  C     1.54646429 +0   58.5178460 +0  180.0000000 +0     5     4     3
  C     4.63939286 +0   38.9424410 +0  120.0000000 +0     6     5     1
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0     7     6     5
  C     5.28218114 +0   95.6004090 +0  -73.8978860 +0     8     7     3
  C     1.54646429 +0   95.6004090 +0  180.0000000 +0     9     8     7
  C     4.63939286 +0   38.9424410 +0   30.0000000 +0    10     9     5
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    11    10     9
  C     2.96125366 +0   58.5178460 +0  -90.0000000 +0    12    11     5
  C     1.54646429 +0   58.5178460 +0  180.0000000 +0    13    12    11
  C     4.63939286 +0   38.9424410 +0  120.0000000 +0    14    13     9
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    15    14    13
  C     5.85481930 +0  116.1182670 +0   13.8978860 +0    16    15    11
  C     1.54646429 +0  116.1182670 +0  180.0000000 +0    17    16    15
  C     4.63939286 +0   38.9424410 +0  -90.0000000 +0    18    17     5
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    19    18    17
  C     5.28218114 +0   95.6004090 +0   46.1021140 +0    20    19     3
  C     1.54646429 +0   95.6004090 +0  180.0000000 +0    21    20    19
  C     4.63939286 +0   38.9424410 +0  -90.0000000 +0    22    21     9
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    23    22    21
  C     2.96125366 +0   58.5178460 +0   30.0000000 +0    24    23     5
  C     1.54646429 +0   58.5178460 +0  180.0000000 +0    25    24    23
  C     4.63939286 +0   38.9424410 +0 -120.0000000 +0    26    25     9
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    27    26    25
  C     5.28218114 +0   95.6004090 +0   46.1021140 +0    28    27    11
  C     1.54646429 +0   95.6004090 +0  180.0000000 +0    29    28    27
  C     4.63939286 +0   38.9424410 +0   30.0000000 +0    30    29    25
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    31    30    29
  C     5.85481930 +0  116.1182670 +0  133.8978860 +0    32    31    13
  C     1.54646429 +0  116.1182670 +0  180.0000000 +0    33    32    31
  C     4.63939286 +0   38.9424410 +0  -90.0000000 +0    34    33    21
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    35    34    33
  C     2.96125366 +0   58.5178460 +0   60.0000000 +0    36    35    23
  C     1.54646429 +0   58.5178460 +0  180.0000000 +0    37    36    35
  C     4.63939286 +0   38.9424410 +0  -90.0000000 +0    38    37    25
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    39    38    37
  C     5.28218114 +0   95.6004090 +0   76.1021140 +0    40    39    27
  C     1.54646429 +0   95.6004090 +0  -28.2724940 +0    41    40    19
  C     4.63939286 +0   38.9424410 +0  -90.0000000 +0    42    41    29
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    43    42    41
  C     2.96125366 +0   58.5178460 +0  -90.0000000 +0    44    43    37
  C     1.54646429 +0   58.5178460 +0  180.0000000 +0    45    44    43
  C     4.63939286 +0   38.9424410 +0   30.0000000 +0    46    45    43
  C     1.54646429 +0   38.9424410 +0    0.0000000 +0    47    46    25
  C     5.85481930 +0  116.1182670 +0  133.8978860 +0    48    47    31
  C     1.54646429 +0  116.1182670 +0   65.4161090 +0    49    48    27
  C     4.63939286 +0   38.9424410 +0 -120.0000000 +0    50    49    33
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    51    50    49
  C     5.28218114 +0   95.6004090 +0   76.1021140 +0    52    51    39
  C     1.54646429 +0   95.6004090 +0  180.0000000 +0    53    52    51
  C     4.63939286 +0   38.9424410 +0  -90.0000000 +0    54    53    41
  C     1.54646429 +0   38.9424410 +0  180.0000000 +0    55    54    53
  C     2.96125366 +0   58.5178460 +0   60.0000000 +0    56    55    43
  C     1.54646429 +0   58.5178460 +0  -33.5573100 +0    57    56    37
  C     4.63939286 +0   38.9424410 +0  -90.0000000 +0    58    57    45
  C     1.54646429 +0   38.9424410 +0    0.0000000 +0    59    58    37
  C     5.28218114 +0   95.6004090 +0  -73.8978860 +0    60    59    55
  C     1.54646429 +0   95.6004090 +0  180.0000000 +0    61    60    59
  C     4.63939286 +0   38.9424410 +0   30.0000000 +0    62    61    57
  C     1.54646429 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     2.52536561 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     2.52536561 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     2.52536561 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv     7.14281258 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv     7.14281258 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv     7.14281258 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70
 

  Optimized PM6_D3H4 data set:
 GRADIENTS MERS=(4,4,4) BCC SYMMETRY GNORM=4 Z=1 PM6-D3H4 THREADS=1
 Diamond (C) (PM6-D3H4)

  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.55574918 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     4.66724754 +0   38.9424410 +0    0.0000000 +0     2     1     0
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0     3     2     1
  C     2.97903288 +0   58.5178460 +0  -30.0000000 +0     4     3     1
  C     1.55574918 +0   58.5178460 +0  180.0000000 +0     5     4     3
  C     4.66724754 +0   38.9424410 +0  120.0000000 +0     6     5     1
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0     7     6     5
  C     5.31389509 +0   95.6004090 +0  -73.8978860 +0     8     7     3
  C     1.55574918 +0   95.6004090 +0  180.0000000 +0     9     8     7
  C     4.66724754 +0   38.9424410 +0   30.0000000 +0    10     9     5
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    11    10     9
  C     2.97903288 +0   58.5178460 +0  -90.0000000 +0    12    11     5
  C     1.55574918 +0   58.5178460 +0  180.0000000 +0    13    12    11
  C     4.66724754 +0   38.9424410 +0  120.0000000 +0    14    13     9
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    15    14    13
  C     5.88997134 +0  116.1182670 +0   13.8978860 +0    16    15    11
  C     1.55574918 +0  116.1182670 +0  180.0000000 +0    17    16    15
  C     4.66724754 +0   38.9424410 +0  -90.0000000 +0    18    17     5
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    19    18    17
  C     5.31389509 +0   95.6004090 +0   46.1021140 +0    20    19     3
  C     1.55574918 +0   95.6004090 +0  180.0000000 +0    21    20    19
  C     4.66724754 +0   38.9424410 +0  -90.0000000 +0    22    21     9
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    23    22    21
  C     2.97903288 +0   58.5178460 +0   30.0000000 +0    24    23     5
  C     1.55574918 +0   58.5178460 +0  180.0000000 +0    25    24    23
  C     4.66724754 +0   38.9424410 +0 -120.0000000 +0    26    25     9
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    27    26    25
  C     5.31389509 +0   95.6004090 +0   46.1021140 +0    28    27    11
  C     1.55574918 +0   95.6004090 +0  180.0000000 +0    29    28    27
  C     4.66724754 +0   38.9424410 +0   30.0000000 +0    30    29    25
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    31    30    29
  C     5.88997134 +0  116.1182670 +0  133.8978860 +0    32    31    13
  C     1.55574918 +0  116.1182670 +0  180.0000000 +0    33    32    31
  C     4.66724754 +0   38.9424410 +0  -90.0000000 +0    34    33    21
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    35    34    33
  C     2.97903288 +0   58.5178460 +0   60.0000000 +0    36    35    23
  C     1.55574918 +0   58.5178460 +0  180.0000000 +0    37    36    35
  C     4.66724754 +0   38.9424410 +0  -90.0000000 +0    38    37    25
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    39    38    37
  C     5.31389509 +0   95.6004090 +0   76.1021140 +0    40    39    27
  C     1.55574918 +0   95.6004090 +0  -28.2724940 +0    41    40    19
  C     4.66724754 +0   38.9424410 +0  -90.0000000 +0    42    41    29
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    43    42    41
  C     2.97903288 +0   58.5178460 +0  -90.0000000 +0    44    43    37
  C     1.55574918 +0   58.5178460 +0  180.0000000 +0    45    44    43
  C     4.66724754 +0   38.9424410 +0   30.0000000 +0    46    45    43
  C     1.55574918 +0   38.9424410 +0    0.0000000 +0    47    46    25
  C     5.88997134 +0  116.1182670 +0  133.8978860 +0    48    47    31
  C     1.55574918 +0  116.1182670 +0   65.4161090 +0    49    48    27
  C     4.66724754 +0   38.9424410 +0 -120.0000000 +0    50    49    33
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    51    50    49
  C     5.31389509 +0   95.6004090 +0   76.1021140 +0    52    51    39
  C     1.55574918 +0   95.6004090 +0  180.0000000 +0    53    52    51
  C     4.66724754 +0   38.9424410 +0  -90.0000000 +0    54    53    41
  C     1.55574918 +0   38.9424410 +0  180.0000000 +0    55    54    53
  C     2.97903288 +0   58.5178460 +0   60.0000000 +0    56    55    43
  C     1.55574918 +0   58.5178460 +0  -33.5573100 +0    57    56    37
  C     4.66724754 +0   38.9424410 +0  -90.0000000 +0    58    57    45
  C     1.55574918 +0   38.9424410 +0    0.0000000 +0    59    58    37
  C     5.31389509 +0   95.6004090 +0  -73.8978860 +0    60    59    55
  C     1.55574918 +0   95.6004090 +0  180.0000000 +0    61    60    59
  C     4.66724754 +0   38.9424410 +0   30.0000000 +0    62    61    57
  C     1.55574918 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     2.54052777 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     2.54052777 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     2.54052777 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv     7.18569767 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv     7.18569767 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv     7.18569767 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70