PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

selenophene   4052 Selenophene

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    #  Species Formula
  4042 Selenium, atomSe
  4043 Selenyl radicalHSe
  4044 Hydrogen selenide (Geo)H2Se
  4045 Hydrogen selenideH2Se
  4046 Selenium carbide (Geo)CSe
  4047 Methylselenium hydride (Geo)CH4Se
  4048 DimethylseleniumC2H6Se
  4049 Ethyl selanol (anti) (Geo)C2H6Se
  4050 Dimethylselenium (Geo)C2H6Se
  4051 Selenophene (Geo)C4H4Se
  4052 Selenophene C4H4Se
  4053 Tetrahydroselenophene (Geo)C4H8Se
  4054 TetrahydroselenopheneC4H8Se
  4055 DiethylseleniumC4H10Se
  4056 SeH-NH2H3NSe
  4057 SeH-NH2 (Geo)H3NSe
  4058 Isoselenocyanic acid (Se=C=N-H) (Geo)HCNSe
  4059 Selenium oxide (Geo)OSe
  4060 Carbon oxyselenide (Geo)COSe
  4061 Selenium dioxideO2Se
  4062 Selenium dioxide (Geo)O2Se


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