PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
4-iodobenzoic acid
5853 4-Iodobenzoic acid
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ΔHf: -51.5 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
4-Iodobenzoic acid
H=-51.53 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39262453 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39404422 +1 119.0999871 +1 0.0000000 +0 2 1 0
C 1.39553035 +1 119.7636023 +1 -0.0042534 +1 3 2 1
C 1.39732283 +1 120.6181686 +1 -0.0003323 +1 4 3 2
C 1.39289251 +1 119.8762364 +1 0.0060766 +1 5 4 3
I 2.11611493 +1 119.1793634 +1 179.9960526 +1 1 2 3
O 2.40689747 +1 144.6958135 +1 179.9574811 +1 4 3 5
H 1.09440608 +1 120.0569864 +1 179.9984249 +1 3 2 4
C 1.20461258 +1 28.8374700 +1 0.0711498 +1 8 4 3
H 1.09526830 +1 119.8116395 +1 -179.9998019 +1 5 4 6
H 1.09072334 +1 119.1606232 +1 -179.9966091 +1 6 5 4
O 1.36018868 +1 120.3750411 +1 -179.9984581 +1 10 8 4
H 1.09055650 +1 121.8110976 +1 -179.9970190 +1 2 1 3
H 0.99052842 +1 113.0373604 +1 -0.0002107 +1 13 10 8