PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
4-chlorobenzoic acid
2391 4-Chlorobenzoic acid
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ΔHf: -81.5 kcal/mol, REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
PM7
4-Chlorobenzoic acid
H=-81.5 HR=WHSMC03
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.09523329 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39237315 +1 120.4527108 +1 0.0000000 +0 2 1 0
C 1.39010177 +1 118.2324161 +1 179.9937582 +1 3 2 1
C 1.38970252 +1 122.9731539 +1 0.0011101 +1 4 3 2
C 1.39333745 +1 118.3836401 +1 0.0018308 +1 5 4 3
C 1.39704299 +1 119.6689257 +1 0.0056729 +1 6 5 4
C 1.47057918 +1 121.3267388 +1 -179.9986992 +1 7 6 5
O 1.20466551 +1 127.8928780 +1 179.9935280 +1 8 7 6
H 1.09021184 +1 120.4039496 +1 179.9996320 +1 3 2 4
Cl 1.70932284 +1 118.5175222 +1 179.9987518 +1 4 3 5
H 1.09015717 +1 121.2609931 +1 179.9999484 +1 5 4 6
H 1.09431881 +1 120.1635408 +1 179.9999350 +1 6 5 7
O 1.36023480 +1 111.7454628 +1 179.9979999 +1 8 7 9
H 0.99041200 +1 113.0435309 +1 -179.9974679 +1 14 8 7