PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sif3n2 (cewvef)
1921 SiF3N2 (CEWVEF)
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ΔHf: -271.5 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
SiF3N2 (CEWVEF)
H=-271.5 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.59100612 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.60050682 +1 93.9165160 +1 0.0000000 +0 1 2 0
N 2.03229490 +1 84.8859876 +1 176.2969434 +1 1 2 3
N 1.80703839 +1 117.1828638 +1 81.8391297 +1 1 2 4
C 1.35938460 +1 112.1038699 +1 122.5287260 +1 4 1 2
C 1.39728173 +1 122.0628889 +1 179.2623141 +1 6 4 1
C 1.39221525 +1 118.5842568 +1 -0.1585631 +1 7 6 4
C 1.39363420 +1 119.3721747 +1 0.0741827 +1 8 7 6
C 1.35390887 +1 128.5541446 +1 179.0275623 +1 4 1 6
C 1.47675171 +1 116.8434038 +1 -89.3213914 +1 5 1 2
C 1.47101516 +1 122.8495292 +1 -143.7897336 +1 5 1 11
H 1.08733681 +1 120.3864764 +1 179.9413622 +1 7 6 8
H 1.09139044 +1 120.2774912 +1 179.9981073 +1 8 7 9
H 1.08873677 +1 120.7714128 +1 179.9545981 +1 9 8 7
H 1.10416902 +1 117.9551575 +1 1.1881563 +1 10 4 1
F 1.59471058 +1 116.3839466 +1 -163.1264630 +1 1 2 5
H 1.10784332 +1 109.1692343 +1 -162.0651314 +1 12 5 1
H 1.10898198 +1 111.3233584 +1 115.9995811 +1 12 5 18
H 1.10476377 +1 114.4311190 +1 122.6075304 +1 12 5 19
H 1.11940377 +1 112.8966859 +1 -114.0884712 +1 11 5 1
H 1.12360200 +1 108.0237703 +1 -117.0512996 +1 11 5 21