PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ch.c.cn
469 CH.C.CN
(Previous)
(Back)
(Next)
Dipole: 3.7 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 11.8 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
CH.C.CN
DR=NLM1967 D=3.72 I=11.75 IR=LLNBS82
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.15936409 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.37235142 +1 180.0000000 +0 0.0000000 +0 2 1 0
C 1.21252290 +1 180.0000000 +0 180.0000000 +0 3 2 1
H 1.03453342 +1 180.0000000 +0 180.0000000 +0 4 3 2