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Geometry for C4H4Se (selenophene) 1A1 C2V

1910171554
InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H INChIKey=MABNMNVCOAICNO-UHFFFAOYSA-N

HF/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9236   0.9236 0.0000 0.0000
C2 0.0000 1.2905 -0.4664   -0.4664 1.2905 0.0000
C3 0.0000 -1.2905 -0.4664   -0.4664 -1.2905 0.0000
C4 0.0000 0.7242 -1.6764   -1.6764 0.7242 0.0000
C5 0.0000 -0.7242 -1.6764   -1.6764 -0.7242 0.0000
H6 0.0000 2.3367 -0.2614   -0.2614 2.3367 0.0000
H7 0.0000 -2.3367 -0.2614   -0.2614 -2.3367 0.0000
H8 0.0000 1.2926 -2.5830   -2.5830 1.2926 0.0000
H9 0.0000 -1.2926 -2.5830   -2.5830 -1.2926 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8968 1.8968 2.6989 2.6989 2.6200 2.6200 3.7372 3.7372
C2 1.8968 2.5810 1.3359 2.3501 1.0661 3.6330 2.1165 3.3395
C3 1.8968 2.5810 2.3501 1.3359 3.6330 1.0661 3.3395 2.1165
C4 2.6989 1.3359 2.3501 1.4483 2.1453 3.3721 1.0701 2.2112
C5 2.6989 2.3501 1.3359 1.4483 3.3721 2.1453 2.2112 1.0701
H6 2.6200 1.0661 3.6330 2.1453 3.3721 4.6734 2.5456 4.3083
H7 2.6200 3.6330 1.0661 3.3721 2.1453 4.6734 4.3083 2.5456
H8 3.7372 2.1165 3.3395 1.0701 2.2112 2.5456 4.3083 2.5852
H9 3.7372 3.3395 2.1165 2.2112 1.0701 4.3083 2.5456 2.5852
Maximum atom distance is 4.6734Å between atoms H6 and H7.
picture of selenophene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 C4 112.042 Se1 C3 C5 112.042
C2 Se1 C3 85.747 C2 C4 C5 115.084
C3 C5 C4 115.084
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.784 Se1 C3 H7 121.784
C2 C4 H8 122.828 C3 C5 H9 122.828
C4 C2 H6 126.174 C4 C5 H9 122.088
C5 C3 H7 126.174 C5 C4 H8 122.088

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.