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=FULL/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 0.8742   0.8742 0.0000 0.0000
C2 0.0000 0.7420 -0.8050   -0.8050 0.7420 0.0000
C3 0.0000 -0.7420 -0.8050   -0.8050 -0.7420 0.0000
H4 -0.9217 1.2592 -1.0819   -1.0819 1.2592 -0.9217
H5 0.9217 1.2592 -1.0819   -1.0819 1.2592 0.9217
H6 0.9217 -1.2592 -1.0819   -1.0819 -1.2592 0.9217
H7 -0.9217 -1.2592 -1.0819   -1.0819 -1.2592 -0.9217
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8358 1.8358 2.5023 2.5023 2.5023 2.5023
C2 1.8358 1.4840 1.0926 1.0926 2.2206 2.2206
C3 1.8358 1.4840 2.2206 2.2206 1.0926 1.0926
H4 2.5023 1.0926 2.2206 1.8434 3.1210 2.5185
H5 2.5023 1.0926 2.2206 1.8434 2.5185 3.1210
H6 2.5023 2.2206 1.0926 3.1210 2.5185 1.8434
H7 2.5023 2.2206 1.0926 2.5185 3.1210 1.8434
Maximum atom distance is 3.1210Å 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 66.161 S1 C3 C2 66.161
C2 S1 C3 47.678
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.035 S1 C2 H5 115.035
S1 C3 H6 115.035 S1 C3 H7 115.035
C2 C3 H6 118.257 C2 C3 H7 118.257
C3 C2 H4 118.257 C3 C2 H5 118.257
H4 C2 H5 115.041 H6 C3 H7 115.041

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