Accuracy
(mecn)7.br(-)
4131 (MeCN)7.Br(-)
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Geometry predicted using PM7
ΔHf: 7.0 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
CHARGE=-1 PM7
(MeCN)7.Br(-)
H=7.0 HR=NIST
Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 4.09897507 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 4.93428041 +1 59.1857340 +1 0.0000000 +0 1 2 0
N 4.15921447 +1 76.3863564 +1 94.6095034 +1 1 2 3
N 5.08368400 +1 141.5266466 +1 153.1740491 +1 1 2 4
N 4.34454592 +1 94.2873241 +1 56.3012112 +1 1 2 4
N 4.28625079 +1 86.4303162 +1 57.2852611 +1 1 2 6
N 4.30034400 +1 75.6017438 +1 63.8049152 +1 1 2 7
C 1.15890238 +1 56.3985957 +1 56.0999405 +1 3 2 1
C 1.15945458 +1 51.8466348 +1 69.6782763 +1 2 3 1
C 1.15944394 +1 33.2015117 +1 94.1487956 +1 8 2 1
C 1.15896599 +1 102.8398101 +1 14.7954105 +1 7 2 1
C 1.15928547 +1 14.6032572 +1 -152.7823594 +1 6 2 1
C 1.15913725 +1 41.9467780 +1 -11.6984257 +1 5 1 3
C 1.15891196 +1 107.5039929 +1 -7.7941239 +1 4 2 1
C 1.43385093 +1 179.5787029 +1 58.7926771 +1 15 4 6
C 1.43186741 +1 179.8842317 +1 97.8880639 +1 9 3 10
C 1.43102196 +1 179.8231348 +1 176.3017320 +1 10 2 4
C 1.43102250 +1 179.6226775 +1 -64.1483392 +1 11 8 3
C 1.43233067 +1 179.6380428 +1 -53.1420765 +1 12 7 6
C 1.43289172 +1 179.3427955 +1 63.4868885 +1 13 6 4
C 1.43139370 +1 179.6257558 +1 -59.1439644 +1 14 5 6
H 1.11304393 +1 111.4600002 +1 4.5910992 +1 16 15 6
H 1.11399759 +1 111.2767476 +1 116.6880069 +1 16 15 23
H 1.09956674 +1 113.0018263 +1 121.9092369 +1 16 15 24
H 1.11471105 +1 111.8507762 +1 -16.0673494 +1 17 9 8
H 1.11216383 +1 112.1196110 +1 116.8117886 +1 17 9 26
H 1.10196936 +1 113.3393610 +1 121.9798110 +1 17 9 27
H 1.11679556 +1 111.4409784 +1 72.7790355 +1 18 10 4
H 1.10448679 +1 112.8479027 +1 119.3515343 +1 18 10 29
H 1.10893463 +1 112.7603312 +1 122.6297840 +1 18 10 30
H 1.10410345 +1 113.2679514 +1 74.8214452 +1 19 11 3
H 1.10980586 +1 112.2247212 +1 122.7369019 +1 19 11 32
H 1.11637131 +1 111.2824275 +1 118.2729607 +1 19 11 33
H 1.10534976 +1 112.8422094 +1 147.7820884 +1 20 12 6
H 1.11571653 +1 111.1899718 +1 119.6285512 +1 20 12 35
H 1.10813796 +1 112.1522966 +1 118.1854316 +1 20 12 36
H 1.10112831 +1 113.1278756 +1 -107.3074970 +1 21 13 4
H 1.11349859 +1 111.4855489 +1 121.4884733 +1 21 13 38
H 1.11318001 +1 111.4443843 +1 117.1264396 +1 21 13 39
H 1.10110860 +1 113.2023903 +1 172.3934538 +1 22 14 6
H 1.11512805 +1 111.9674366 +1 120.6018348 +1 22 14 41
H 1.11361524 +1 112.1210680 +1 117.1094540 +1 22 14 42