PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
propane
98 Propane
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ΔHf: -24.8 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.1 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 11.5 eV, REF: J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
SYMMETRY PM7
Propane
D=0.08 I=11.5 HR=C&P1970 H=-24.83,0.14 IR=MS1972 DR=NLM1967 S=64.60 CP=17.59
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
XX 5.00000000 +0 0.0000000 +0 0.0000000 +0 1 0 0
XX 5.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
C 1.52935199 +1 55.6102338 +1 0.0000000 +0 1 2 3
C 1.52935199 +0 55.6102338 +0 180.0000000 +0 1 2 3
XX 5.00000000 +0 128.0690820 +1 0.0000000 +0 5 1 2
XX 5.00000000 +0 128.0690820 +0 0.0000000 +0 4 1 2
H 1.10670012 +1 127.1022110 +1 90.0000000 +0 1 2 3
H 1.10670012 +0 127.1022110 +0 -90.0000000 +0 1 2 3
H 1.09534441 +1 111.2971548 +1 180.0000000 +0 4 1 2
H 1.09534441 +0 111.2971548 +0 180.0000000 +0 5 1 2
H 1.09525991 +1 53.7230541 +1 90.0000000 +0 4 7 1
H 1.09525991 +0 53.7230541 +0 -90.0000000 +0 4 7 1
H 1.09525991 +0 53.7230541 +0 -90.0000000 +0 5 6 1
H 1.09525991 +0 53.7230541 +0 90.0000000 +0 5 6 1