Diamond (C)

Time stamp: Thu Mar 11 08:55:57 2021 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            5.7 calc'd using PM7
                                       PM7:     3.57   3.57   3.57  90.00  90.00  90.00      5.67  3.515            5.7 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 25 2021 @ 18:47:53 Feb 23 2021 @ 16:16:18 ARC file Feb 24 2021 @ 17:01:26

X-Ray data set: MERS=(4,4,4) BCC SYMMETRY Z=1 CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS 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 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Diamond h=0.7 hr=guess C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 C 1.54459556 +1 0.0000000 +0 0.0000000 +0 1 0 0 C 4.63378668 +0 38.9424410 +0 0.0000000 +0 2 1 0 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 3 2 1 C 2.95767532 +0 58.5178460 +0 -30.0000000 +0 4 3 1 C 1.54459556 +0 58.5178460 +0 180.0000000 +0 5 4 3 C 4.63378668 +0 38.9424410 +0 120.0000000 +0 6 5 1 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 7 6 5 C 5.27579821 +0 95.6004090 +0 -73.8978860 +0 8 7 3 C 1.54459556 +0 95.6004090 +0 180.0000000 +0 9 8 7 C 4.63378668 +0 38.9424410 +0 30.0000000 +0 10 9 5 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 11 10 9 C 2.95767532 +0 58.5178460 +0 -90.0000000 +0 12 11 5 C 1.54459556 +0 58.5178460 +0 180.0000000 +0 13 12 11 C 4.63378668 +0 38.9424410 +0 120.0000000 +0 14 13 9 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 15 14 13 C 5.84774441 +0 116.1182670 +0 13.8978860 +0 16 15 11 C 1.54459556 +0 116.1182670 +0 180.0000000 +0 17 16 15 C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 18 17 5 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 19 18 17 C 5.27579821 +0 95.6004090 +0 46.1021140 +0 20 19 3 C 1.54459556 +0 95.6004090 +0 180.0000000 +0 21 20 19 C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 22 21 9 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 23 22 21 C 2.95767532 +0 58.5178460 +0 30.0000000 +0 24 23 5 C 1.54459556 +0 58.5178460 +0 180.0000000 +0 25 24 23 C 4.63378668 +0 38.9424410 +0 -120.0000000 +0 26 25 9 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 27 26 25 C 5.27579821 +0 95.6004090 +0 46.1021140 +0 28 27 11 C 1.54459556 +0 95.6004090 +0 180.0000000 +0 29 28 27 C 4.63378668 +0 38.9424410 +0 30.0000000 +0 30 29 25 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 31 30 29 C 5.84774441 +0 116.1182670 +0 133.8978860 +0 32 31 13 C 1.54459556 +0 116.1182670 +0 180.0000000 +0 33 32 31 C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 34 33 21 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 35 34 33 C 2.95767532 +0 58.5178460 +0 60.0000000 +0 36 35 23 C 1.54459556 +0 58.5178460 +0 180.0000000 +0 37 36 35 C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 38 37 25 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 39 38 37 C 5.27579821 +0 95.6004090 +0 76.1021140 +0 40 39 27 C 1.54459556 +0 95.6004090 +0 -28.2724940 +0 41 40 19 C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 42 41 29 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 43 42 41 C 2.95767532 +0 58.5178460 +0 -90.0000000 +0 44 43 37 C 1.54459556 +0 58.5178460 +0 180.0000000 +0 45 44 43 C 4.63378668 +0 38.9424410 +0 30.0000000 +0 46 45 43 C 1.54459556 +0 38.9424410 +0 0.0000000 +0 47 46 25 C 5.84774441 +0 116.1182670 +0 133.8978860 +0 48 47 31 C 1.54459556 +0 116.1182670 +0 65.4161090 +0 49 48 27 C 4.63378668 +0 38.9424410 +0 -120.0000000 +0 50 49 33 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 51 50 49 C 5.27579821 +0 95.6004090 +0 76.1021140 +0 52 51 39 C 1.54459556 +0 95.6004090 +0 180.0000000 +0 53 52 51 C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 54 53 41 C 1.54459556 +0 38.9424410 +0 180.0000000 +0 55 54 53 C 2.95767532 +0 58.5178460 +0 60.0000000 +0 56 55 43 C 1.54459556 +0 58.5178460 +0 -33.5573100 +0 57 56 37 C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 58 57 45 C 1.54459556 +0 38.9424410 +0 0.0000000 +0 59 58 37 C 5.27579821 +0 95.6004090 +0 -73.8978860 +0 60 59 55 C 1.54459556 +0 95.6004090 +0 180.0000000 +0 61 60 59 C 4.63378668 +0 38.9424410 +0 30.0000000 +0 62 61 57 C 1.54459556 +0 38.9424410 +0 0.0000000 +0 63 62 41 XX 2.52231398 +0 122.9789620 +0 -143.4132240 +0 7 6 5 XX 2.52231398 +0 103.8302250 +0 -88.6167320 +0 29 28 27 XX 2.52231398 +0 76.1697750 +0 91.3832680 +0 53 52 51 Tv 7.13418129 +0 0.0000000 +0 0.0000000 +0 1 65 2 Tv 7.13418129 +0 0.0000000 +0 0.0000000 +0 1 66 2 Tv 7.13418129 +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 Z=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 Diamond (C) (PM6-D3H4) C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 C 1.55576382 +1 0.0000000 +0 0.0000000 +0 1 0 0 C 4.66729146 +0 38.9424410 +0 0.0000000 +0 2 1 0 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 3 2 1 C 2.97906091 +0 58.5178460 +0 -30.0000000 +0 4 3 1 C 1.55576382 +0 58.5178460 +0 180.0000000 +0 5 4 3 C 4.66729146 +0 38.9424410 +0 120.0000000 +0 6 5 1 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 7 6 5 C 5.31394508 +0 95.6004090 +0 -73.8978860 +0 8 7 3 C 1.55576382 +0 95.6004090 +0 180.0000000 +0 9 8 7 C 4.66729146 +0 38.9424410 +0 30.0000000 +0 10 9 5 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 11 10 9 C 2.97906091 +0 58.5178460 +0 -90.0000000 +0 12 11 5 C 1.55576382 +0 58.5178460 +0 180.0000000 +0 13 12 11 C 4.66729146 +0 38.9424410 +0 120.0000000 +0 14 13 9 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 15 14 13 C 5.89002676 +0 116.1182670 +0 13.8978860 +0 16 15 11 C 1.55576382 +0 116.1182670 +0 180.0000000 +0 17 16 15 C 4.66729146 +0 38.9424410 +0 -90.0000000 +0 18 17 5 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 19 18 17 C 5.31394508 +0 95.6004090 +0 46.1021140 +0 20 19 3 C 1.55576382 +0 95.6004090 +0 180.0000000 +0 21 20 19 C 4.66729146 +0 38.9424410 +0 -90.0000000 +0 22 21 9 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 23 22 21 C 2.97906091 +0 58.5178460 +0 30.0000000 +0 24 23 5 C 1.55576382 +0 58.5178460 +0 180.0000000 +0 25 24 23 C 4.66729146 +0 38.9424410 +0 -120.0000000 +0 26 25 9 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 27 26 25 C 5.31394508 +0 95.6004090 +0 46.1021140 +0 28 27 11 C 1.55576382 +0 95.6004090 +0 180.0000000 +0 29 28 27 C 4.66729146 +0 38.9424410 +0 30.0000000 +0 30 29 25 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 31 30 29 C 5.89002676 +0 116.1182670 +0 133.8978860 +0 32 31 13 C 1.55576382 +0 116.1182670 +0 180.0000000 +0 33 32 31 C 4.66729146 +0 38.9424410 +0 -90.0000000 +0 34 33 21 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 35 34 33 C 2.97906091 +0 58.5178460 +0 60.0000000 +0 36 35 23 C 1.55576382 +0 58.5178460 +0 180.0000000 +0 37 36 35 C 4.66729146 +0 38.9424410 +0 -90.0000000 +0 38 37 25 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 39 38 37 C 5.31394508 +0 95.6004090 +0 76.1021140 +0 40 39 27 C 1.55576382 +0 95.6004090 +0 -28.2724940 +0 41 40 19 C 4.66729146 +0 38.9424410 +0 -90.0000000 +0 42 41 29 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 43 42 41 C 2.97906091 +0 58.5178460 +0 -90.0000000 +0 44 43 37 C 1.55576382 +0 58.5178460 +0 180.0000000 +0 45 44 43 C 4.66729146 +0 38.9424410 +0 30.0000000 +0 46 45 43 C 1.55576382 +0 38.9424410 +0 0.0000000 +0 47 46 25 C 5.89002676 +0 116.1182670 +0 133.8978860 +0 48 47 31 C 1.55576382 +0 116.1182670 +0 65.4161090 +0 49 48 27 C 4.66729146 +0 38.9424410 +0 -120.0000000 +0 50 49 33 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 51 50 49 C 5.31394508 +0 95.6004090 +0 76.1021140 +0 52 51 39 C 1.55576382 +0 95.6004090 +0 180.0000000 +0 53 52 51 C 4.66729146 +0 38.9424410 +0 -90.0000000 +0 54 53 41 C 1.55576382 +0 38.9424410 +0 180.0000000 +0 55 54 53 C 2.97906091 +0 58.5178460 +0 60.0000000 +0 56 55 43 C 1.55576382 +0 58.5178460 +0 -33.5573100 +0 57 56 37 C 4.66729146 +0 38.9424410 +0 -90.0000000 +0 58 57 45 C 1.55576382 +0 38.9424410 +0 0.0000000 +0 59 58 37 C 5.31394508 +0 95.6004090 +0 -73.8978860 +0 60 59 55 C 1.55576382 +0 95.6004090 +0 180.0000000 +0 61 60 59 C 4.66729146 +0 38.9424410 +0 30.0000000 +0 62 61 57 C 1.55576382 +0 38.9424410 +0 0.0000000 +0 63 62 41 XX 2.54055168 +0 122.9789620 +0 -143.4132240 +0 7 6 5 XX 2.54055168 +0 103.8302250 +0 -88.6167320 +0 29 28 27 XX 2.54055168 +0 76.1697750 +0 91.3832680 +0 53 52 51 Tv 7.18576528 +0 0.0000000 +0 0.0000000 +0 1 65 2 Tv 7.18576528 +0 0.0000000 +0 0.0000000 +0 1 66 2 Tv 7.18576528 +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