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Geometry for C2H4S (Thiirane) 1A1 C2V

1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N

HSEh1PBE/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.9165   0.9165 0.0000 0.0000
C2 0.0000 0.7406 -0.8545   -0.8545 0.7406 0.0000
C3 0.0000 -0.7406 -0.8545   -0.8545 -0.7406 0.0000
H4 -0.9211 1.2541 -1.1025   -1.1025 1.2541 -0.9211
H5 0.9211 1.2541 -1.1025   -1.1025 1.2541 0.9211
H6 0.9211 -1.2541 -1.1025   -1.1025 -1.2541 0.9211
H7 -0.9211 -1.2541 -1.1025   -1.1025 -1.2541 -0.9211
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.9196 1.9196 2.5490 2.5490 2.5490 2.5490
C2 1.9196 1.4811 1.0834 1.0834 2.2110 2.2110
C3 1.9196 1.4811 2.2110 2.2110 1.0834 1.0834
H4 2.5490 1.0834 2.2110 1.8422 3.1121 2.5082
H5 2.5490 1.0834 2.2110 1.8422 2.5082 3.1121
H6 2.5490 2.2110 1.0834 3.1121 2.5082 1.8422
H7 2.5490 2.2110 1.0834 2.5082 3.1121 1.8422
Maximum atom distance is 3.1121Å between atoms H4 and H6.
picture of Thiirane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 67.307 S1 C3 C2 67.307
C2 S1 C3 45.387
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 113.208 S1 C2 H5 113.208
S1 C3 H6 113.208 S1 C3 H7 113.208
C2 C3 H6 118.296 C2 C3 H7 118.296
C3 C2 H4 118.296 C3 C2 H5 118.296
H4 C2 H5 116.474 H6 C3 H7 116.474

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