PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
c2b4h6
78 C2B4H6
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ΔHf: 29.4 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.
Dipole: 1.5 Debye, REF: R. A. Beaudet, R. L. Poynter, J. Chem. Phys., 53, 1899 (1970).
PM7
C2B4H6
D=1.50 DR=BP1970 H=29.4 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.49752098 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 1.72323885 +1 65.5158509 +1 0.0000000 +0 1 2 0
B 1.69715414 +1 94.8184716 +1 54.9313097 +1 1 2 3
B 1.72349676 +1 65.5069005 +1 -107.0908677 +1 2 1 3
B 1.69680917 +1 94.8281582 +1 54.9276048 +1 2 1 5
H 1.07617245 +1 130.6021449 +1 177.5807896 +1 1 2 4
H 1.07621662 +1 130.5870226 +1 177.6006605 +1 2 1 6
H 1.18277382 +1 135.7829914 +1 -120.3803427 +1 3 1 2
H 1.18887876 +1 134.9165246 +1 179.2419760 +1 4 1 2
H 1.18272203 +1 135.7858302 +1 -120.3827186 +1 5 2 1
H 1.18890885 +1 134.9299214 +1 179.2550839 +1 6 2 1