PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ethylene oxide
744 Ethylene oxide
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ΔHf: -12.6 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.9 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.6 eV, REF: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
PM7
Ethylene oxide
D=1.89 HR=C&P1970 I=10.57 H=-12.58 DR=NLM1967 IR=TBBB1970
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.43016541 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.48510540 +1 58.7124193 +1 0.0000000 +0 1 2 0
H 1.08724737 +1 114.9257407 +1 -112.6536228 +1 1 2 3
H 1.08724774 +1 114.9169908 +1 112.6403854 +1 1 2 3
H 1.08702236 +1 121.0639262 +1 102.3263761 +1 3 1 2
H 1.08702294 +1 121.0777541 +1 -102.3308208 +1 3 1 2