PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bromobenzene
4121 Bromobenzene
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ΔHf: 25.2 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: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
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
Bromobenzene
H=25.2 HR=C&P1970 I=9.25 IR=LLNBS82 D=1.7 DR=NLM1967
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.38952033 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.38959645 +1 122.1602741 +1 0.0000000 +0 2 1 0
C 1.39468204 +1 118.6058098 +1 0.0000000 +0 3 2 1
C 1.39437990 +1 120.2145346 +1 0.0000000 +0 4 3 2
C 1.39426701 +1 120.1963911 +1 0.0000000 +0 5 4 3
H 1.08965359 +1 119.9170218 +1 180.0000000 +0 1 6 5
H 1.08900388 +1 119.9113298 +1 180.0000000 +0 5 6 1
Br 1.89948115 +1 118.9191926 +1 180.0000000 +0 2 1 6
H 1.08922682 +1 119.7386301 +1 180.0000000 +0 6 1 2
H 1.08969754 +1 121.4577595 +1 180.0000000 +0 3 2 1
H 1.08920690 +1 119.7539377 +1 180.0000000 +0 4 3 2