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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/daug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9058   0.9058 0.0000 0.0000
C2 0.0000 1.2818 -0.4438   -0.4438 1.2818 0.0000
C3 0.0000 -1.2818 -0.4438   -0.4438 -1.2818 0.0000
C4 0.0000 0.7201 -1.6586   -1.6586 0.7201 0.0000
C5 0.0000 -0.7201 -1.6586   -1.6586 -0.7201 0.0000
H6 0.0000 2.3270 -0.2201   -0.2201 2.3270 0.0000
H7 0.0000 -2.3270 -0.2201   -0.2201 -2.3270 0.0000
H8 0.0000 1.2953 -2.5641   -2.5641 1.2953 0.0000
H9 0.0000 -1.2953 -2.5641   -2.5641 -1.2953 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8613 1.8613 2.6636 2.6636 2.5850 2.5850 3.7037 3.7037
C2 1.8613 2.5635 1.3384 2.3416 1.0689 3.6157 2.1203 3.3371
C3 1.8613 2.5635 2.3416 1.3384 3.6157 1.0689 3.3371 2.1203
C4 2.6636 1.3384 2.3416 1.4402 2.1567 3.3696 1.0727 2.2094
C5 2.6636 2.3416 1.3384 1.4402 3.3696 2.1567 2.2094 1.0727
H6 2.5850 1.0689 3.6157 2.1567 3.3696 4.6539 2.5610 4.3145
H7 2.5850 3.6157 1.0689 3.3696 2.1567 4.6539 4.3145 2.5610
H8 3.7037 2.1203 3.3371 1.0727 2.2094 2.5610 4.3145 2.5905
H9 3.7037 3.3371 2.1203 2.2094 1.0727 4.3145 2.5610 2.5905
Maximum atom distance is 4.6539Å 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 111.663 Se1 C3 C5 111.663
C2 Se1 C3 87.046 C2 C4 C5 114.814
C3 C5 C4 114.814
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.442 Se1 C3 H7 121.442
C2 C4 H8 122.760 C3 C5 H9 122.760
C4 C2 H6 126.895 C4 C5 H9 122.426
C5 C3 H7 126.895 C5 C4 H8 122.426

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