PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
selenophene
4052 Selenophene
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Dipole: 0.4 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 8.8 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.
PM7
Selenophene
I=8.776 IR=LLNBS82 D=0.369 DR=MCC1974
Se 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.89883951 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.89876609 +1 86.6251861 +1 0.0000000 +0 1 2 0
C 1.34668855 +1 111.3528048 +1 0.0000000 +0 2 1 3
C 1.34669333 +1 111.3549800 +1 0.0000000 +0 3 1 2
H 1.06537228 +1 119.4592768 +1 180.0000000 +0 2 1 3
H 1.06538110 +1 119.4586533 +1 180.0000000 +0 3 1 2
H 1.08260796 +1 119.8596236 +1 180.0000000 +0 4 5 1
H 1.08262316 +1 119.8563128 +1 180.0000000 +0 5 4 1