PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
phenyl cyanide
518 Phenyl cyanide
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ΔHf: 51.5 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.7 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
Phenyl cyanide
H=51.5 HR=C&P1970 I=9.7 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39232212 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39449833 +1 120.1032753 +1 0.0000000 +0 2 1 0
C 1.39473569 +1 120.2412906 +1 0.0080673 +1 3 2 1
C 1.39216582 +1 120.1157080 +1 0.0053519 +1 4 3 2
C 1.39916852 +1 119.4986009 +1 -0.0033574 +1 5 4 3
H 1.08973695 +1 119.8962325 +1 179.9997814 +1 3 2 1
H 1.08952781 +1 119.9755642 +1 -179.9998861 +1 4 3 2
H 1.09027082 +1 120.4185757 +1 179.9997862 +1 5 4 3
C 1.42136601 +1 119.6907084 +1 179.9935425 +1 6 5 4
N 1.15752799 +1 179.9684137 +1 14.1845897 +1 10 6 5
H 1.09026527 +1 120.1567400 +1 -179.9998681 +1 1 6 5
H 1.08948396 +1 119.8576279 +1 179.9988147 +1 2 1 6