PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thietane
2075 Thietane
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ΔHf: 4.4 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 8.6 eV, REF: G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).
PM7
Thietane
H=4.4 HR=NIST I=8.65 IR=GSL1979 S=68.12 CP=16.32
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.43702179 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.85397454 +1 39.0843816 +1 0.0000000 +0 1 2 0
C 1.85397100 +1 78.1648580 +1 -0.0154355 +1 1 3 2
H 1.10186735 +1 112.9582967 +1 -119.7638304 +1 2 3 1
H 1.10187159 +1 112.9478887 +1 119.8034629 +1 2 3 1
H 1.09476543 +1 113.5071393 +1 117.9023194 +1 3 1 4
H 1.09476809 +1 113.5221535 +1 -117.9667109 +1 3 1 4
H 1.09475443 +1 113.5066718 +1 -117.9114626 +1 4 1 3
H 1.09475790 +1 113.5223559 +1 117.9759748 +1 4 1 3