Accuracy
p-nitrophenol
1345 p-Nitrophenol
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Geometry predicted using PM7
ΔHf: -27.4 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
p-Nitrophenol
H=-27.41 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.40004151 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.38866150 +1 118.4808577 +1 0.0000000 +0 2 1 0
C 1.40000137 +1 119.4917465 +1 -0.0128125 +1 3 2 1
C 1.40432825 +1 121.4833572 +1 0.0104337 +1 4 3 2
C 1.38363922 +1 119.5490404 +1 0.0161577 +1 5 4 3
O 1.34930508 +1 122.4869202 +1 -179.9667129 +1 1 2 3
N 1.44788002 +1 119.3122313 +1 179.9829016 +1 4 3 5
O 1.22111585 +1 118.2998352 +1 -179.8575753 +1 8 4 3
O 1.22144673 +1 118.2305022 +1 179.9777119 +1 8 4 9
H 1.08563999 +1 120.9589600 +1 179.9840263 +1 2 1 3
H 1.09691234 +1 120.5194221 +1 -179.9971518 +1 3 2 4
H 0.99109993 +1 112.8974102 +1 -0.0047618 +1 7 1 2
H 1.08891424 +1 121.8277101 +1 -179.9947285 +1 6 5 4
H 1.09712738 +1 119.7740387 +1 179.9968850 +1 5 4 6