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Listing of experimental geometry data for C4H4Se (selenophene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.25347 0.11286 0.07806
Rotational Constants from 1968Bro/Bur:415
Calculated rotational constants for C4H4Se (selenophene).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCSe 1.855 1 2 1976Hellwege(II/7)
rCC 1.370 2 3 1976Hellwege(II/7)
rCC 1.433 4 5 1976Hellwege(II/7)
rCH 1.070 2 6 1976Hellwege(II/7)
rCH 1.079 4 8 1976Hellwege(II/7)
aCSeC 87.77 2 1 3 1976Hellwege(II/7)
aCCSe 111.6 1 2 4 1976Hellwege(II/7)
aCCC 114.6 2 4 5 1976Hellwege(II/7)
aHCSe 121.7 1 2 6 1976Hellwege(II/7)
aHCC 122.9 4 5 9 1976Hellwege(II/7)
picture of selenophene

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Se 2
C-C 1
C=C 2
H-C 4
Atom x (Å) y (Å) z (Å)
Se1 0.0000 0.0000 -0.7840
C2 0.0000 1.2857 0.5528
C3 0.0000 -1.2857 0.5528
C4 0.0000 0.7166 1.7984
C5 0.0000 -0.7166 1.7984
H6 0.0000 2.3317 0.3275
H7 0.0000 -2.3317 0.3275
H8 0.0000 1.3024 2.7048
H9 0.0000 -1.3024 2.7048

Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se11.85471.85472.68002.68002.58312.58313.72403.7240
C21.85472.57141.36952.35811.07003.62442.15213.3659
C31.85472.57142.35811.36953.62441.07003.36592.1521
C42.68001.36952.35811.43322.18453.38461.07922.2131
C52.68002.35811.36951.43323.38462.18452.21311.0792
H62.58311.07003.62442.18453.38464.66342.59064.3426
H72.58313.62441.07003.38462.18454.66344.34262.5906
H83.72402.15213.36591.07922.21312.59064.34262.6048
H93.72403.36592.15212.21311.07924.34262.59062.6048

Calculated geometries for C4H4Se (selenophene).
References
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squib reference DOI
1968Bro/Bur:415 RD Brown, FR Burden, PD Godfrey "The Microwave Spectrum of Selenophene" J. Mol. Spect. 25, 415-421 (1968) 10.1016/s0022-2852(68)80012-8
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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