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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/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8782   0.8782 0.0000 0.0000
C2 0.0000 0.7418 -0.8115   -0.8115 0.7418 0.0000
C3 0.0000 -0.7418 -0.8115   -0.8115 -0.7418 0.0000
H4 -0.9216 1.2583 -1.0783   -1.0783 1.2583 -0.9216
H5 0.9216 1.2583 -1.0783   -1.0783 1.2583 0.9216
H6 0.9216 -1.2583 -1.0783   -1.0783 -1.2583 0.9216
H7 -0.9216 -1.2583 -1.0783   -1.0783 -1.2583 -0.9216
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8453 1.8453 2.5021 2.5021 2.5021 2.5021
C2 1.8453 1.4837 1.0896 1.0896 2.2184 2.2184
C3 1.8453 1.4837 2.2184 2.2184 1.0896 1.0896
H4 2.5021 1.0896 2.2184 1.8431 3.1194 2.5167
H5 2.5021 1.0896 2.2184 1.8431 2.5167 3.1194
H6 2.5021 2.2184 1.0896 3.1194 2.5167 1.8431
H7 2.5021 2.2184 1.0896 2.5167 3.1194 1.8431
Maximum atom distance is 3.1194Å 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 66.296 S1 C3 C2 66.296
C2 S1 C3 47.408
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.508 S1 C2 H5 114.508
S1 C3 H6 114.508 S1 C3 H7 114.508
C2 C3 H6 118.294 C2 C3 H7 118.294
C3 C2 H4 118.294 C3 C2 H5 118.294
H4 C2 H5 115.509 H6 C3 H7 115.509

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