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

MP2=FULL/cc-pVQZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8593   0.8593 0.0000 0.0000
C2 0.0000 0.7366 -0.7917   -0.7917 0.7366 0.0000
C3 0.0000 -0.7366 -0.7917   -0.7917 -0.7366 0.0000
H4 -0.9119 1.2415 -1.0619   -1.0619 1.2415 -0.9119
H5 0.9119 1.2415 -1.0619   -1.0619 1.2415 0.9119
H6 0.9119 -1.2415 -1.0619   -1.0619 -1.2415 0.9119
H7 -0.9119 -1.2415 -1.0619   -1.0619 -1.2415 -0.9119
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8078 1.8078 2.4624 2.4624 2.4624 2.4624
C2 1.8078 1.4731 1.0768 1.0768 2.1948 2.1948
C3 1.8078 1.4731 2.1948 2.1948 1.0768 1.0768
H4 2.4624 1.0768 2.1948 1.8237 3.0807 2.4829
H5 2.4624 1.0768 2.1948 1.8237 2.4829 3.0807
H6 2.4624 2.1948 1.0768 3.0807 2.4829 1.8237
H7 2.4624 2.1948 1.0768 2.4829 3.0807 1.8237
Maximum atom distance is 3.0807Å 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 65.956 S1 C3 C2 65.956
C2 S1 C3 48.088
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.848 S1 C2 H5 114.848
S1 C3 H6 114.848 S1 C3 H7 114.848
C2 C3 H6 117.963 C2 C3 H7 117.963
C3 C2 H4 117.963 C3 C2 H5 117.963
H4 C2 H5 115.742 H6 C3 H7 115.742

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