PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
propene
95 Propene
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ΔHf: 4.9 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.4 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.9 eV, REF: A. Katrib, J. W. Rabalais, J. Phys. Chem., 77, 2358 (1973).
SYMMETRY PM7
Propene
D=0.37 HR=C&P1970 I=9.88 H=4.88,0.16 IR=KR1973 DR=NLM1967
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.33308790 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.48949102 +1 123.5109676 +1 0.0000000 +0 2 1 0
XX 5.00000000 +0 127.3153704 +1 180.0000000 +0 3 2 1
H 1.09810034 +1 112.8655821 +1 0.0000000 +0 3 2 1
H 1.09998314 +1 53.5840920 +1 90.0000000 +0 3 4 5
H 1.09998314 +0 53.5840920 +0 -90.0000000 +0 3 4 5
H 1.09045022 +1 121.7048817 +1 180.0000000 +0 2 1 3
H 1.07794579 +1 123.3935309 +1 180.0000000 +0 1 2 3
H 1.07748072 +1 123.9811395 +1 0.0000000 +0 1 2 3