PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
acetyl acetylene
759 Acetyl acetylene
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ΔHf: 15.6 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
Acetyl acetylene
H=15.6 HR=G3-99
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.50052817 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.43340115 +1 115.3923226 +1 0.0000000 +0 2 1 0
C 1.21040215 +1 147.3712561 +1 -179.9998522 +1 3 1 2
O 1.20741121 +1 122.3941496 +1 -179.9980007 +1 2 1 3
H 1.09895689 +1 111.4392691 +1 -59.3883925 +1 1 2 3
H 1.09891800 +1 111.4087675 +1 119.8945789 +1 1 2 6
H 1.10097539 +1 111.3342926 +1 120.0407448 +1 1 2 7
H 1.03130687 +1 179.9684698 +1 -170.8244620 +1 4 3 5