PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl ethyl ketone
767 Methyl ethyl ketone
(Previous)
(Back)
(Next)
ΔHf: -57.1 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
Methyl ethyl ketone
H=-57.1 HR=G3-99
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.50304192 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.51074648 +1 116.0562004 +1 0.0000000 +0 2 1 0
C 1.52420658 +1 111.1871101 +1 -179.8620609 +1 3 2 1
O 1.20412333 +1 121.4163664 +1 -179.9874764 +1 2 1 3
H 1.09673263 +1 111.6225285 +1 -59.6772253 +1 1 2 3
H 1.09683196 +1 111.5507659 +1 120.7129763 +1 1 2 6
H 1.10120560 +1 111.0690204 +1 119.5865266 +1 1 2 7
H 1.10854458 +1 109.6053271 +1 122.3116540 +1 3 2 4
H 1.10871419 +1 109.5888206 +1 115.4449691 +1 3 2 9
H 1.09849072 +1 111.2917424 +1 -59.4491256 +1 4 3 2
H 1.09854952 +1 111.2770425 +1 118.3511750 +1 4 3 11
H 1.09461103 +1 111.7488798 +1 120.8054232 +1 4 3 12