Time stamp: Thu Mar 11 08:55:57 2021
Boron Nitride (BN)
49 Boron Nitride (BN)
(Previous) Lithium amide (LiNH2) (ICSD 51679)
(Back) Elements:
B 1
N 1
(Z = 32)
(Periodic Table)
(Next) BH3NH3
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.62 3.62 3.62 90.00 90.00 90.00 5.91 3.489 -59.6 calc'd using PM7
PM7: 3.71 3.71 3.71 90.00 90.00 90.00 6.40 3.220 -62.8 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 3.64 3.64 3.64 90.00 90.00 90.00 6.01 3.429 -76.9 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 13:12:05 |
Feb 23 2021 @ 07:27:15
ARC file |
Feb 24 2021 @ 05:40:25 |
X-Ray data set:
GRADIENTS MERS=(4,4,4) BCC SYMMETRY CHARGE=0 OUTPUT THREADS=1 1SCF
Boron nitride (BN)
H=-60.8 hr=crc05
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.56534000 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 4.69602000 +0 38.9424410 +0 0.0000000 +0 2 1 0
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 3 2 1
B 2.99739790 +0 58.5178460 +0 -30.0000000 +0 4 3 1
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 5 4 3
B 4.69602000 +0 38.9424410 +0 120.0000000 +0 6 5 1
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 7 6 5
B 5.34665397 +0 95.6004090 +0 -73.8978860 +0 8 7 3
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 9 8 7
B 4.69602000 +0 38.9424410 +0 30.0000000 +0 10 9 5
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 11 10 9
B 2.99739790 +0 58.5178460 +0 -90.0000000 +0 12 11 5
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 13 12 11
B 4.69602000 +0 38.9424410 +0 120.0000000 +0 14 13 9
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 15 14 13
B 5.92628159 +0 116.1182670 +0 13.8978860 +0 16 15 11
N 1.56534000 +0 116.1182670 +0 180.0000000 +0 17 16 15
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 18 17 5
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 19 18 17
B 5.34665397 +0 95.6004090 +0 46.1021140 +0 20 19 3
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 21 20 19
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 22 21 9
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 23 22 21
B 2.99739790 +0 58.5178460 +0 30.0000000 +0 24 23 5
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 25 24 23
B 4.69602000 +0 38.9424410 +0 -120.0000000 +0 26 25 9
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 27 26 25
B 5.34665397 +0 95.6004090 +0 46.1021140 +0 28 27 11
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 29 28 27
B 4.69602000 +0 38.9424410 +0 30.0000000 +0 30 29 25
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 31 30 29
B 5.92628159 +0 116.1182670 +0 133.8978860 +0 32 31 13
N 1.56534000 +0 116.1182670 +0 180.0000000 +0 33 32 31
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 34 33 21
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 35 34 33
B 2.99739790 +0 58.5178460 +0 60.0000000 +0 36 35 23
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 37 36 35
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 38 37 25
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 39 38 37
B 5.34665397 +0 95.6004090 +0 76.1021140 +0 40 39 27
N 1.56534000 +0 95.6004090 +0 -28.2724940 +0 41 40 19
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 42 41 29
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 43 42 41
B 2.99739790 +0 58.5178460 +0 -90.0000000 +0 44 43 37
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 45 44 43
B 4.69602000 +0 38.9424410 +0 30.0000000 +0 46 45 43
N 1.56534000 +0 38.9424410 +0 0.0000000 +0 47 46 25
B 5.92628159 +0 116.1182670 +0 133.8978860 +0 48 47 31
N 1.56534000 +0 116.1182670 +0 65.4161090 +0 49 48 27
B 4.69602000 +0 38.9424410 +0 -120.0000000 +0 50 49 33
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 51 50 49
B 5.34665397 +0 95.6004090 +0 76.1021140 +0 52 51 39
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 53 52 51
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 54 53 41
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 55 54 53
B 2.99739790 +0 58.5178460 +0 60.0000000 +0 56 55 43
N 1.56534000 +0 58.5178460 +0 -33.5573100 +0 57 56 37
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 58 57 45
N 1.56534000 +0 38.9424410 +0 0.0000000 +0 59 58 37
B 5.34665397 +0 95.6004090 +0 -73.8978860 +0 60 59 55
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 61 60 59
B 4.69602000 +0 38.9424410 +0 30.0000000 +0 62 61 57
N 1.56534000 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 2.55618952 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 2.55618952 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 2.55618952 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 7.22999576 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 7.22999576 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 7.22999576 +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:
GRADIENTS MERS=(4,4,4) BCC SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Boron nitride (BN)
H=-60.8 hr=crc05
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.60777458 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 4.82332374 +0 38.9424410 +0 0.0000000 +0 2 1 0
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 3 2 1
B 3.07865393 +0 58.5178460 +0 -30.0000000 +0 4 3 1
N 1.60777458 +0 58.5178460 +0 180.0000000 +0 5 4 3
B 4.82332374 +0 38.9424410 +0 120.0000000 +0 6 5 1
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 7 6 5
B 5.49159566 +0 95.6004090 +0 -73.8978860 +0 8 7 3
N 1.60777458 +0 95.6004090 +0 180.0000000 +0 9 8 7
B 4.82332374 +0 38.9424410 +0 30.0000000 +0 10 9 5
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 11 10 9
B 3.07865393 +0 58.5178460 +0 -90.0000000 +0 12 11 5
N 1.60777458 +0 58.5178460 +0 180.0000000 +0 13 12 11
B 4.82332374 +0 38.9424410 +0 120.0000000 +0 14 13 9
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 15 14 13
B 6.08693633 +0 116.1182670 +0 13.8978860 +0 16 15 11
N 1.60777458 +0 116.1182670 +0 180.0000000 +0 17 16 15
B 4.82332374 +0 38.9424410 +0 -90.0000000 +0 18 17 5
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 19 18 17
B 5.49159566 +0 95.6004090 +0 46.1021140 +0 20 19 3
N 1.60777458 +0 95.6004090 +0 180.0000000 +0 21 20 19
B 4.82332374 +0 38.9424410 +0 -90.0000000 +0 22 21 9
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 23 22 21
B 3.07865393 +0 58.5178460 +0 30.0000000 +0 24 23 5
N 1.60777458 +0 58.5178460 +0 180.0000000 +0 25 24 23
B 4.82332374 +0 38.9424410 +0 -120.0000000 +0 26 25 9
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 27 26 25
B 5.49159566 +0 95.6004090 +0 46.1021140 +0 28 27 11
N 1.60777458 +0 95.6004090 +0 180.0000000 +0 29 28 27
B 4.82332374 +0 38.9424410 +0 30.0000000 +0 30 29 25
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 31 30 29
B 6.08693633 +0 116.1182670 +0 133.8978860 +0 32 31 13
N 1.60777458 +0 116.1182670 +0 180.0000000 +0 33 32 31
B 4.82332374 +0 38.9424410 +0 -90.0000000 +0 34 33 21
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 35 34 33
B 3.07865393 +0 58.5178460 +0 60.0000000 +0 36 35 23
N 1.60777458 +0 58.5178460 +0 180.0000000 +0 37 36 35
B 4.82332374 +0 38.9424410 +0 -90.0000000 +0 38 37 25
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 39 38 37
B 5.49159566 +0 95.6004090 +0 76.1021140 +0 40 39 27
N 1.60777458 +0 95.6004090 +0 -28.2724940 +0 41 40 19
B 4.82332374 +0 38.9424410 +0 -90.0000000 +0 42 41 29
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 43 42 41
B 3.07865393 +0 58.5178460 +0 -90.0000000 +0 44 43 37
N 1.60777458 +0 58.5178460 +0 180.0000000 +0 45 44 43
B 4.82332374 +0 38.9424410 +0 30.0000000 +0 46 45 43
N 1.60777458 +0 38.9424410 +0 0.0000000 +0 47 46 25
B 6.08693633 +0 116.1182670 +0 133.8978860 +0 48 47 31
N 1.60777458 +0 116.1182670 +0 65.4161090 +0 49 48 27
B 4.82332374 +0 38.9424410 +0 -120.0000000 +0 50 49 33
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 51 50 49
B 5.49159566 +0 95.6004090 +0 76.1021140 +0 52 51 39
N 1.60777458 +0 95.6004090 +0 180.0000000 +0 53 52 51
B 4.82332374 +0 38.9424410 +0 -90.0000000 +0 54 53 41
N 1.60777458 +0 38.9424410 +0 180.0000000 +0 55 54 53
B 3.07865393 +0 58.5178460 +0 60.0000000 +0 56 55 43
N 1.60777458 +0 58.5178460 +0 -33.5573100 +0 57 56 37
B 4.82332374 +0 38.9424410 +0 -90.0000000 +0 58 57 45
N 1.60777458 +0 38.9424410 +0 0.0000000 +0 59 58 37
B 5.49159566 +0 95.6004090 +0 -73.8978860 +0 60 59 55
N 1.60777458 +0 95.6004090 +0 180.0000000 +0 61 60 59
B 4.82332374 +0 38.9424410 +0 30.0000000 +0 62 61 57
N 1.60777458 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 2.62548490 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 2.62548490 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 2.62548490 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 7.42599270 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 7.42599270 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 7.42599270 +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:
MERS=(4,4,4) BCC SYMMETRY CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Boron Nitride (BN) (PM6-D3H4)
H=-60.8 hr=crc05 B-N = 1.5653
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.57450646 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 4.72351938 +0 38.9424410 +0 0.0000000 +0 2 1 0
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 3 2 1
B 3.01495033 +0 58.5178460 +0 -30.0000000 +0 4 3 1
N 1.57450646 +0 58.5178460 +0 180.0000000 +0 5 4 3
B 4.72351938 +0 38.9424410 +0 120.0000000 +0 6 5 1
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 7 6 5
B 5.37796340 +0 95.6004090 +0 -73.8978860 +0 8 7 3
N 1.57450646 +0 95.6004090 +0 180.0000000 +0 9 8 7
B 4.72351938 +0 38.9424410 +0 30.0000000 +0 10 9 5
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 11 10 9
B 3.01495033 +0 58.5178460 +0 -90.0000000 +0 12 11 5
N 1.57450646 +0 58.5178460 +0 180.0000000 +0 13 12 11
B 4.72351938 +0 38.9424410 +0 120.0000000 +0 14 13 9
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 15 14 13
B 5.96098525 +0 116.1182670 +0 13.8978860 +0 16 15 11
N 1.57450646 +0 116.1182670 +0 180.0000000 +0 17 16 15
B 4.72351938 +0 38.9424410 +0 -90.0000000 +0 18 17 5
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 19 18 17
B 5.37796340 +0 95.6004090 +0 46.1021140 +0 20 19 3
N 1.57450646 +0 95.6004090 +0 180.0000000 +0 21 20 19
B 4.72351938 +0 38.9424410 +0 -90.0000000 +0 22 21 9
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 23 22 21
B 3.01495033 +0 58.5178460 +0 30.0000000 +0 24 23 5
N 1.57450646 +0 58.5178460 +0 180.0000000 +0 25 24 23
B 4.72351938 +0 38.9424410 +0 -120.0000000 +0 26 25 9
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 27 26 25
B 5.37796340 +0 95.6004090 +0 46.1021140 +0 28 27 11
N 1.57450646 +0 95.6004090 +0 180.0000000 +0 29 28 27
B 4.72351938 +0 38.9424410 +0 30.0000000 +0 30 29 25
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 31 30 29
B 5.96098525 +0 116.1182670 +0 133.8978860 +0 32 31 13
N 1.57450646 +0 116.1182670 +0 180.0000000 +0 33 32 31
B 4.72351938 +0 38.9424410 +0 -90.0000000 +0 34 33 21
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 35 34 33
B 3.01495033 +0 58.5178460 +0 60.0000000 +0 36 35 23
N 1.57450646 +0 58.5178460 +0 180.0000000 +0 37 36 35
B 4.72351938 +0 38.9424410 +0 -90.0000000 +0 38 37 25
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 39 38 37
B 5.37796340 +0 95.6004090 +0 76.1021140 +0 40 39 27
N 1.57450646 +0 95.6004090 +0 -28.2724940 +0 41 40 19
B 4.72351938 +0 38.9424410 +0 -90.0000000 +0 42 41 29
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 43 42 41
B 3.01495033 +0 58.5178460 +0 -90.0000000 +0 44 43 37
N 1.57450646 +0 58.5178460 +0 180.0000000 +0 45 44 43
B 4.72351938 +0 38.9424410 +0 30.0000000 +0 46 45 43
N 1.57450646 +0 38.9424410 +0 0.0000000 +0 47 46 25
B 5.96098525 +0 116.1182670 +0 133.8978860 +0 48 47 31
N 1.57450646 +0 116.1182670 +0 65.4161090 +0 49 48 27
B 4.72351938 +0 38.9424410 +0 -120.0000000 +0 50 49 33
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 51 50 49
B 5.37796340 +0 95.6004090 +0 76.1021140 +0 52 51 39
N 1.57450646 +0 95.6004090 +0 180.0000000 +0 53 52 51
B 4.72351938 +0 38.9424410 +0 -90.0000000 +0 54 53 41
N 1.57450646 +0 38.9424410 +0 180.0000000 +0 55 54 53
B 3.01495033 +0 58.5178460 +0 60.0000000 +0 56 55 43
N 1.57450646 +0 58.5178460 +0 -33.5573100 +0 57 56 37
B 4.72351938 +0 38.9424410 +0 -90.0000000 +0 58 57 45
N 1.57450646 +0 38.9424410 +0 0.0000000 +0 59 58 37
B 5.37796340 +0 95.6004090 +0 -73.8978860 +0 60 59 55
N 1.57450646 +0 95.6004090 +0 180.0000000 +0 61 60 59
B 4.72351938 +0 38.9424410 +0 30.0000000 +0 62 61 57
N 1.57450646 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 2.57115828 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 2.57115828 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 2.57115828 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 7.27233383 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 7.27233383 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 7.27233383 +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