Accuracy

selenophene   4050 Selenophene

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    #  Species Formula
  4040 Selenium, atomSe
  4041 Selenyl radicalHSe
  4042 Hydrogen selenide (Geo)H2Se
  4043 Hydrogen selenideH2Se
  4044 Selenium carbide (Geo)CSe
  4045 Methylselenium hydride (Geo)CH4Se
  4046 DimethylseleniumC2H6Se
  4047 Ethyl selanol (anti) (Geo)C2H6Se
  4048 Dimethylselenium (Geo)C2H6Se
  4049 Selenophene (Geo)C4H4Se
  4050 Selenophene C4H4Se
  4051 Tetrahydroselenophene (Geo)C4H8Se
  4052 TetrahydroselenopheneC4H8Se
  4053 DiethylseleniumC4H10Se
  4054 SeH-NH2H3NSe
  4055 SeH-NH2 (Geo)H3NSe
  4056 Isoselenocyanic acid (Se=C=N-H) (Geo)HCNSe
  4057 Selenium oxide (Geo)OSe
  4058 Carbon oxyselenide (Geo)COSe
  4059 Selenium dioxideO2Se
  4060 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