PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
isobutane
137 Isobutane
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ΔHf: -32.4 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.4 eV, REF: J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
SYMMETRY PM7
Isobutane
HR=C&P1970 I=11.4 H=-32.41,0.13 IR=MS1972
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.11735005 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53373834 +1 108.7203598 +1 0.0000000 +0 2 1 0
C 1.53373834 +0 108.7203598 +0 120.0000000 +0 2 1 3
C 1.53373834 +0 108.7203598 +0 -120.0000000 +0 2 1 3
XX 1.00000000 +0 127.9314996 +1 0.0000000 +0 3 2 1
XX 1.00000000 +0 127.9314996 +0 0.0000000 +0 4 2 1
XX 1.00000000 +0 127.9314996 +0 0.0000000 +0 5 2 1
H 1.09518487 +1 111.3977124 +1 180.0000000 +0 3 2 1
H 1.09492604 +1 53.8080648 +1 90.0000000 +0 3 6 2
H 1.09492604 +0 53.8080648 +0 -90.0000000 +0 3 6 2
H 1.09518487 +0 111.3977124 +0 180.0000000 +0 4 2 1
H 1.09492604 +0 53.8080648 +0 90.0000000 +0 4 7 2
H 1.09492604 +0 53.8080648 +0 -90.0000000 +0 4 7 2
H 1.09518487 +0 111.3977124 +0 180.0000000 +0 5 2 1
H 1.09492604 +0 53.8080648 +0 90.0000000 +0 5 8 2
H 1.09492604 +0 53.8080648 +0 -90.0000000 +0 5 8 2