Accuracy
phenol
779 Phenol
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Geometry predicted using PM7
ΔHf: -23.0 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.4 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
NOINTER NOXYZ PM7
Phenol
D=1.45 HR=C&P1970 H=-23.04 DR=NLM1967
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.35942368 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39552552 +1 122.3886933 +1 0.0000000 +0 2 1 0
C 1.39957282 +1 122.5486885 +1 -179.9976759 +1 2 3 1
C 1.39382430 +1 118.0580635 +1 179.9992589 +1 3 2 1
C 1.38927413 +1 118.1090659 +1 -179.9959763 +1 4 2 1
C 1.39309646 +1 120.5199153 +1 0.0103948 +1 5 3 2
H 0.98706849 +1 112.1936001 +1 0.0042430 +1 1 2 3
H 1.08333865 +1 121.1993330 +1 -0.0024058 +1 3 2 1
H 1.08632698 +1 119.9610242 +1 0.0011911 +1 4 2 1
H 1.08972376 +1 119.5590059 +1 -179.9956665 +1 5 3 2
H 1.08986948 +1 119.6920109 +1 -179.9968495 +1 6 4 2
H 1.08659157 +1 119.9841714 +1 -179.9947462 +1 7 5 3