PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pentaborane(9)
39 Pentaborane(9)
(Previous)
(Back)
(Next)
ΔHf: 17.5 kcal/mol, REF: D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
I.P.: 10.5 eV, REF: D. R. Lloyd, N. Lynaugh, P. J. Roberts, M. F. Guest, J. Chem. Soc. Faraday Trans. 1, 1382 (1975).
PM7
Pentaborane(9)
H=17.5 HR=WEPS1982 DR=2.13 DR=HM1954 I=10.52 IR=LLRG1975 S=67.07 CP=23.80
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
B 1.20134990 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 1.73877592 +1 132.4482022 +1 0.0000000 +0 2 1 0
B 1.73654342 +1 133.3197804 +1 -179.2162590 +1 2 1 3
B 1.73617772 +1 133.2474216 +1 89.9456391 +1 2 1 3
B 1.73727689 +1 132.4622836 +1 -89.1599542 +1 2 1 3
H 1.40629840 +1 108.5147234 +1 118.5363605 +1 3 2 1
H 1.40650963 +1 108.5207258 +1 118.5813817 +1 5 2 1
H 1.40594260 +1 108.5588890 +1 -118.6566793 +1 6 2 1
H 1.40656369 +1 108.5929232 +1 117.4049086 +1 6 2 1
H 1.21217966 +1 119.5379510 +1 -0.7235518 +1 6 2 1
H 1.21206509 +1 119.4573992 +1 0.7024718 +1 3 2 1
H 1.21198944 +1 119.6373749 +1 0.6709277 +1 5 2 1
H 1.21213790 +1 119.5936989 +1 -0.5379037 +1 4 2 1