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

M06-2X/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8622   0.8622 0.0000 0.0000
C2 0.0000 0.7413 -0.7923   -0.7923 0.7413 0.0000
C3 0.0000 -0.7413 -0.7923   -0.7923 -0.7413 0.0000
H4 -0.9158 1.2520 -1.0716   -1.0716 1.2520 -0.9158
H5 0.9158 1.2520 -1.0716   -1.0716 1.2520 0.9158
H6 0.9158 -1.2520 -1.0716   -1.0716 -1.2520 0.9158
H7 -0.9158 -1.2520 -1.0716   -1.0716 -1.2520 -0.9158
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8130 1.8130 2.4791 2.4791 2.4791 2.4791
C2 1.8130 1.4825 1.0851 1.0851 2.2113 2.2113
C3 1.8130 1.4825 2.2113 2.2113 1.0851 1.0851
H4 2.4791 1.0851 2.2113 1.8317 3.1023 2.5039
H5 2.4791 1.0851 2.2113 1.8317 2.5039 3.1023
H6 2.4791 2.2113 1.0851 3.1023 2.5039 1.8317
H7 2.4791 2.2113 1.0851 2.5039 3.1023 1.8317
Maximum atom distance is 3.1023Å 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 65.866 S1 C3 C2 65.866
C2 S1 C3 48.268
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.296 S1 C2 H5 115.296
S1 C3 H6 115.296 S1 C3 H7 115.296
C2 C3 H6 118.074 C2 C3 H7 118.074
C3 C2 H4 118.074 C3 C2 H5 118.074
H4 C2 H5 115.124 H6 C3 H7 115.124

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