return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H4S (Thiirane) 1A1 C2V

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

B2PLYP/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.9258   0.9258 0.0000 0.0000
C2 0.0000 0.7394 -0.8632   -0.8632 0.7394 0.0000
C3 0.0000 -0.7394 -0.8632   -0.8632 -0.7394 0.0000
H4 -0.9150 1.2621 -1.1137   -1.1137 1.2621 -0.9150
H5 0.9150 1.2621 -1.1137   -1.1137 1.2621 0.9150
H6 0.9150 -1.2621 -1.1137   -1.1137 -1.2621 0.9150
H7 -0.9150 -1.2621 -1.1137   -1.1137 -1.2621 -0.9150
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.9357 1.9357 2.5670 2.5670 2.5670 2.5670
C2 1.9357 1.4787 1.0831 1.0831 2.2149 2.2149
C3 1.9357 1.4787 2.2149 2.2149 1.0831 1.0831
H4 2.5670 1.0831 2.2149 1.8299 3.1177 2.5241
H5 2.5670 1.0831 2.2149 1.8299 2.5241 3.1177
H6 2.5670 2.2149 1.0831 3.1177 2.5241 1.8299
H7 2.5670 2.2149 1.0831 2.5241 3.1177 1.8299
Maximum atom distance is 3.1177Å 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 67.545 S1 C3 C2 67.545
C2 S1 C3 44.910
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 113.460 S1 C2 H5 113.460
S1 C3 H6 113.460 S1 C3 H7 113.460
C2 C3 H6 118.854 C2 C3 H7 118.854
C3 C2 H4 118.854 C3 C2 H5 118.854
H4 C2 H5 115.291 H6 C3 H7 115.291

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