PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi(v)c2f3 (xulfuf)
8186 Bi(V)C2F3 (XULFUF)
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ΔHf: 76.1 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
Bi(V)C2F3 (XULFUF)
H=76.1 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.85561339 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.23291171 +1 90.0744604 +1 0.0000000 +0 1 2 0
F 1.85609601 +1 89.9812781 +1 179.8574644 +1 1 3 2
C 1.38469898 +1 117.8923971 +1 -29.3669539 +1 3 1 2
C 1.39837979 +1 117.2393128 +1 179.8958062 +1 5 3 1
C 1.39390743 +1 120.4287803 +1 0.1003381 +1 6 5 3
C 1.39381038 +1 120.3654334 +1 -0.0485289 +1 7 6 5
C 1.38462759 +1 117.8116538 +1 179.9636989 +1 3 1 5
C 2.23267448 +1 90.0488226 +1 131.7362733 +1 1 2 5
C 1.38469035 +1 117.8632292 +1 -29.6264434 +1 10 1 2
C 1.39833621 +1 117.2501472 +1 179.9159163 +1 11 10 1
C 1.39384025 +1 120.4285396 +1 0.0795134 +1 12 11 10
C 1.39386538 +1 120.3626096 +1 -0.0252245 +1 13 12 11
C 1.38463875 +1 117.8514895 +1 179.9915547 +1 10 1 11
C 2.23254634 +1 89.9525726 +1 119.8999926 +1 1 2 10
C 1.38464124 +1 117.8294135 +1 149.4406452 +1 16 1 2
C 1.39841194 +1 117.2186203 +1 179.8183862 +1 17 16 1
C 1.39393853 +1 120.4412791 +1 0.0841305 +1 18 17 16
C 1.39389743 +1 120.3570700 +1 -0.0228227 +1 19 18 17
C 1.39839223 +1 120.4354645 +1 -0.0642113 +1 20 19 18
H 1.09423672 +1 123.4242401 +1 -179.4321373 +1 5 3 6
H 1.08786165 +1 119.4755893 +1 -179.9340490 +1 6 5 7
H 1.08793262 +1 119.8126006 +1 -179.9952718 +1 7 6 8
H 1.08781661 +1 120.1004193 +1 179.8766662 +1 8 7 6
H 1.09419088 +1 123.4512017 +1 0.5984804 +1 9 3 1
H 1.09425649 +1 123.4283523 +1 -179.4253092 +1 11 10 12
H 1.08782479 +1 119.4790701 +1 -179.9374845 +1 12 11 13
H 1.08790595 +1 119.8153607 +1 -179.9999972 +1 13 12 14
H 1.08777343 +1 120.0970364 +1 179.8850846 +1 14 13 12
H 1.09422545 +1 123.4381203 +1 0.5819856 +1 15 10 1
H 1.09412953 +1 123.4491289 +1 -179.3682728 +1 17 16 18
H 1.08785069 +1 119.4690805 +1 -179.8949916 +1 18 17 19
H 1.08790516 +1 119.8215103 +1 -179.9885977 +1 19 18 20
H 1.08784835 +1 120.0917438 +1 179.9499766 +1 20 19 21
H 1.09412735 +1 119.3498894 +1 179.5348652 +1 21 20 19