PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cyclobutane
128 Cyclobutane
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ΔHf: 6.8 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.7 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
Cyclobutane
I=10.7 IR=LLNBS82 HR=C&P1970 H=6.78,0.14
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.55229725 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.55229725 +0 89.9974896 +1 0.0000000 +0 1 2 0
C 1.55229725 +0 44.9985778 +1 179.9942621 +1 3 2 1
H 1.09162906 +1 114.5061388 +1 117.0844724 +1 1 2 3
H 1.09163129 +1 114.5162818 +1 -117.0988933 +1 1 2 3
H 1.09167182 +1 114.5026960 +1 -117.0871030 +1 4 2 1
H 1.09167553 +1 114.5124721 +1 117.0926888 +1 4 2 1
H 1.09164479 +1 114.5148714 +1 117.1042112 +1 2 1 3
H 1.09164519 +1 114.5034726 +1 -117.0797522 +1 2 1 3
H 1.09165715 +1 114.5024931 +1 117.0799669 +1 3 1 2
H 1.09165685 +1 114.5139287 +1 -117.1044470 +1 3 1 2