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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B2PLYP/daug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8696   0.8696 0.0000 0.0000
C2 0.0000 0.7390 -0.8022   -0.8022 0.7390 0.0000
C3 0.0000 -0.7390 -0.8022   -0.8022 -0.7390 0.0000
H4 -0.9126 1.2495 -1.0719   -1.0719 1.2495 -0.9126
H5 0.9126 1.2495 -1.0719   -1.0719 1.2495 0.9126
H6 0.9126 -1.2495 -1.0719   -1.0719 -1.2495 0.9126
H7 -0.9126 -1.2495 -1.0719   -1.0719 -1.2495 -0.9126
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8278 1.8278 2.4827 2.4827 2.4827 2.4827
C2 1.8278 1.4779 1.0799 1.0799 2.2045 2.2045
C3 1.8278 1.4779 2.2045 2.2045 1.0799 1.0799
H4 2.4827 1.0799 2.2045 1.8252 3.0946 2.4990
H5 2.4827 1.0799 2.2045 1.8252 2.4990 3.0946
H6 2.4827 2.2045 1.0799 3.0946 2.4990 1.8252
H7 2.4827 2.2045 1.0799 2.4990 3.0946 1.8252
Maximum atom distance is 3.0946Å 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 66.154 S1 C3 C2 66.154
C2 S1 C3 47.692
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.809 S1 C2 H5 114.809
S1 C3 H6 114.809 S1 C3 H7 114.809
C2 C3 H6 118.214 C2 C3 H7 118.214
C3 C2 H4 118.214 C3 C2 H5 118.214
H4 C2 H5 115.354 H6 C3 H7 115.354

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