PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ethane
70 Ethane
(Previous)
(Back)
(Next)
ΔHf: -20.0 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 12.0 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.
SYMMETRY PM7
Ethane
I=12.0 IR=LLNBS82 HR=NIST H=-20.04,0.12
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52453975 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09584658 +1 111.3764475 +1 0.0000000 +0 2 1 0
H 1.09584658 +1 111.3764475 +1 120.0000000 +1 2 1 3
H 1.09584658 +1 111.3764475 +1 -120.0000000 +1 2 1 3
H 1.09584658 +1 111.3764475 +1 60.0000000 +1 1 2 3
H 1.09584658 +1 111.3764475 +1 180.0000000 +1 1 2 3
H 1.09584658 +1 111.3764475 +1 -60.0000000 +1 1 2 3