PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
p-fluorobenzoic acid
1523 p-Fluorobenzoic acid
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ΔHf: -118.4 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.9 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
p-Fluorobenzoic acid
H=-118.4 HR=C&P1970 I=9.9 IR=LLNBS82
C -0.00587476 +1 -0.00012363 +1 -0.01216478 +1
C 2.78956660 +1 0.02230861 +1 0.04406983 +1
C 0.71387907 +1 1.19424958 +1 0.03473222 +1
C 0.70462401 +1 -1.19843343 +1 -0.02913532 +1
C 2.10647050 +1 1.23826417 +1 0.06268788 +1
C 2.09839434 +1 -1.19123418 +1 -0.00001094 +1
H -1.09518519 +1 0.00143557 +1 -0.03459467 +1
F 0.04455009 +1 2.33704667 +1 0.05309525 +1
H 0.16769819 +1 -2.14672405 +1 -0.06530654 +1
H 2.64781096 +1 2.18765212 +1 0.09695920 +1
H 2.65555601 +1 -2.13257675 +1 -0.01066666 +1
C 4.26213140 +1 -0.02271713 +1 0.07149672 +1
O 4.97077482 +1 -0.99296417 +1 0.15389589 +1
O 4.80200224 +1 1.22153604 +1 -0.01455769 +1
H 5.79234465 +1 1.21920563 +1 -0.00163433 +1