PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
fluorobenzene
1505 Fluorobenzene
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ΔHf: -27.8 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.7 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 9.2 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
Fluorobenzene
I=9.19 IR=LLNBS82 D=1.66 H=-27.76 HR=C&P1970 DR=MCC1963
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39445387 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39360596 +1 123.1519112 +1 0.0000000 +0 2 1 0
C 1.39372446 +1 117.7437949 +1 0.0000000 +0 3 2 1
C 1.39458836 +1 120.4763812 +1 0.0000000 +0 4 3 2
C 1.39519778 +1 120.4165933 +1 0.0000000 +0 5 4 3
H 1.08772139 +1 120.9688197 +1 180.0000000 +0 1 6 5
H 1.08805543 +1 119.7784749 +1 180.0000000 +0 5 6 1
F 1.32527684 +1 118.3397043 +1 180.0000000 +0 2 1 6
H 1.08963048 +1 119.6877824 +1 180.0000000 +0 6 1 2
H 1.08753995 +1 121.4054589 +1 180.0000000 +0 3 2 1
H 1.08970197 +1 119.6159955 +1 180.0000000 +0 4 3 2