PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2-nitrobutane
1225 2-Nitrobutane
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ΔHf: -39.1 kcal/mol, REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
PM7
2-Nitrobutane
H=-39.1 HR=G3-99
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52531890 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53754695 +1 111.7596223 +1 0.0000000 +0 2 1 0
C 1.52600876 +1 111.7603532 +1 169.3072387 +1 3 2 1
N 1.50647786 +1 108.7915263 +1 119.4164844 +1 3 2 4
O 1.21805038 +1 117.3605433 +1 117.8524986 +1 5 3 2
O 1.21688443 +1 118.4539209 +1 179.9585448 +1 5 3 6
H 1.09726986 +1 111.0908402 +1 -179.4557836 +1 1 2 3
H 1.09630940 +1 112.0343663 +1 119.8818064 +1 1 2 8
H 1.10842577 +1 109.9122138 +1 121.4585764 +1 2 1 3
H 1.11103109 +1 110.2283750 +1 115.7163100 +1 2 1 10
H 1.12396679 +1 110.1211282 +1 117.4950525 +1 3 2 5
H 1.10081632 +1 111.8382807 +1 60.6611032 +1 4 3 2
H 1.09866695 +1 112.0167602 +1 120.1885542 +1 4 3 13
H 1.09724797 +1 111.1085114 +1 119.7943326 +1 4 3 14
H 1.09820094 +1 111.9694080 +1 120.6961443 +1 1 2 9