PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
crotonaldehyde
763 Crotonaldehyde
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ΔHf: -24.0 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
Crotonaldehyde
H=-24 HR=G3-99
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.20916719 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.47299243 +1 121.5400477 +1 0.0000000 +0 2 1 0
C 1.33841574 +1 122.2022725 +1 179.8919811 +1 3 2 1
C 1.48604491 +1 122.6399730 +1 179.9122487 +1 4 3 2
H 1.09820694 +1 120.1054732 +1 179.9974414 +1 2 1 3
H 1.09007917 +1 114.9690842 +1 -179.9940175 +1 3 2 4
H 1.09213609 +1 121.8591662 +1 -179.9111824 +1 4 3 5
H 1.10212513 +1 111.4529862 +1 -61.0767416 +1 5 4 3
H 1.10191729 +1 111.6029519 +1 118.8202670 +1 5 4 9
H 1.09789561 +1 112.8969577 +1 120.6492453 +1 5 4 10