PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cyclobutene
118 Cyclobutene
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ΔHf: 37.5 kcal/mol, REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
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.: 9.4 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
Cyclobutene
D=0.13 I=9.43 IR=LLNBS82 HR=CATCH H=37.45,0.37 DR=NLM1967
XX 0.00000000 +0 -0.6719984 +0 0.0000000 +0 0 0 0
XX 1.00000000 +0 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
C 0.67301365 +1 90.0000000 +0 180.0000000 +0 1 2 3
C 0.67301365 +0 90.0000000 +0 0.0000000 +0 1 2 3
C 1.52580813 +1 94.4245081 +1 0.0000000 +0 4 1 2
C 1.52580813 +0 94.4245081 +0 0.0000000 +0 5 1 2
XX 0.63356887 +1 137.6987845 +1 180.0000000 +0 7 5 1
XX 0.63356887 +0 137.6987845 +0 180.0000000 +0 6 4 1
H 0.88861825 +1 89.8959497 +1 90.1933633 +1 9 6 4
H 0.88861825 +0 89.9012903 +1 -90.1934317 +1 9 6 4
H 0.88861825 +0 89.8972276 +1 -90.1969482 +1 8 7 5
H 0.88861825 +0 89.9025665 +1 90.1969908 +1 8 7 5
H 1.05690667 +1 136.7990607 +1 179.9999768 +1 5 1 2
H 1.05690667 +0 136.7990607 +0 179.9999481 +1 4 1 2