PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tetrahydroselenophene
4054 Tetrahydroselenophene
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Dipole: 1.9 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 8.1 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.
SHIFT=80 PM7
Tetrahydroselenophene
I=8.14 IR=LLNBS82 D=1.93 DR=MCC1974
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
XX 0.95158732 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.40915504 +1 94.8261719 +1 0.0000000 +0 2 1 0
C 0.71421841 +1 107.2970250 +1 139.8581614 +1 2 3 1
C 1.41621656 +1 70.4820249 +1 174.0640774 +1 3 2 1
C 1.43163911 +1 87.6203720 +1 -8.2641202 +1 3 2 1
Se 1.11546223 +1 169.3757964 +1 133.8644224 +1 3 2 1
H 1.10540517 +1 110.3338009 +1 169.2129137 +1 1 4 5
H 1.10835176 +1 109.5769082 +1 -74.6901339 +1 1 4 5
H 1.10833161 +1 109.6245222 +1 -74.6988578 +1 4 1 6
H 1.10544351 +1 110.3511409 +1 169.1566487 +1 4 1 6
H 1.09183742 +1 113.3148605 +1 -153.0926375 +1 5 4 1
H 1.09168827 +1 112.9599656 +1 82.4341110 +1 5 4 1
H 1.09122975 +1 113.0264125 +1 83.2898229 +1 6 1 4
H 1.09152629 +1 113.3236785 +1 -152.0587919 +1 6 1 4