PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cyclopropane
94 Cyclopropane
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ΔHf: 12.7 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.0 eV, REF: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
SYMMETRY PM7
Cyclopropane
HR=C&P1970 I=11.0 H=12.73,0.14 IR=TBBB1970 S=56.76 CP=13.29
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51008592 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.51008592 +0 60.0000000 +0 0.0000000 +0 1 2 0
H 1.08589761 +1 119.7419560 +1 -109.2591448 +1 1 2 3
H 1.08589761 +0 119.7419560 +0 109.2560498 +1 1 2 3
H 1.08589761 +0 119.7419560 +0 -109.2591448 +0 2 1 3
H 1.08589761 +0 119.7419560 +0 109.2560498 +0 2 1 3
H 1.08589761 +0 119.7419560 +0 -109.2591448 +0 3 1 2
H 1.08589761 +0 119.7419560 +0 109.2560498 +0 3 1 2