PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sif3c (bazguf)
1923 SiF3C (BAZGUF)
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ΔHf: -330.5 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
SiF3C (BAZGUF)
H=-330.5 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.55834235 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.56290686 +1 107.4127104 +1 0.0000000 +0 1 2 0
C 1.87306338 +1 112.7267981 +1 119.4035664 +1 1 2 3
F 1.55865739 +1 108.1755903 +1 124.8912874 +1 1 2 4
H 1.11965563 +1 111.8310726 +1 -58.5851769 +1 4 1 2
H 1.11933088 +1 111.5544413 +1 -121.2393836 +1 4 1 6
C 2.35970416 +1 139.1977451 +1 -115.8371622 +1 4 1 7
H 1.09766612 +1 136.4105547 +1 -8.4722268 +1 8 4 1
H 1.09398077 +1 93.7585932 +1 124.9647053 +1 8 4 9
H 1.09380862 +1 92.7591396 +1 111.4134104 +1 8 4 10
O 1.42240709 +1 105.5769080 +1 -3.9076120 +1 4 1 8