PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-butene
124 1-Butene
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ΔHf: -0.2 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.7 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
SYMMETRY PM7
1-Butene
HR=C&P1970 H=-0.20,0.13 I=9.7 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.33354372 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.49557924 +1 122.7303942 +1 0.0000000 +0 2 1 0
C 1.52871151 +1 112.3474009 +1 180.0000000 +0 3 2 1
H 1.07718959 +1 124.0168695 +1 0.0000000 +0 1 2 3
H 1.07775688 +1 123.3648706 +1 180.0000000 +0 1 2 3
H 1.08935541 +1 121.6278231 +1 180.0000000 +0 2 1 3
XX 1.00000000 +0 123.7008560 +1 0.0000000 +0 3 2 1
H 1.11123287 +1 52.5500534 +1 90.0000000 +0 3 8 2
H 1.11123287 +0 52.5500534 +0 -90.0000000 +0 3 8 2
H 1.09607568 +1 111.1962380 +1 180.0000000 +0 4 3 2
XX 1.00000000 +0 128.3847076 +1 0.0000000 +0 4 3 2
H 1.09598978 +1 53.8125197 +1 90.0000000 +0 4 12 3
H 1.09598978 +0 53.8125197 +0 -90.0000000 +0 4 12 3