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/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 0.8754   0.8754 0.0000 0.0000
C2 0.0000 0.7441 -0.8088   -0.8088 0.7441 0.0000
C3 0.0000 -0.7441 -0.8088   -0.8088 -0.7441 0.0000
H4 -0.9254 1.2579 -1.0754   -1.0754 1.2579 -0.9254
H5 0.9254 1.2579 -1.0754   -1.0754 1.2579 0.9254
H6 0.9254 -1.2579 -1.0754   -1.0754 -1.2579 0.9254
H7 -0.9254 -1.2579 -1.0754   -1.0754 -1.2579 -0.9254
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8412 1.8412 2.4988 2.4988 2.4988 2.4988
C2 1.8412 1.4881 1.0915 1.0915 2.2215 2.2215
C3 1.8412 1.4881 2.2215 2.2215 1.0915 1.0915
H4 2.4988 1.0915 2.2215 1.8507 3.1232 2.5158
H5 2.4988 1.0915 2.2215 1.8507 2.5158 3.1232
H6 2.4988 2.2215 1.0915 3.1232 2.5158 1.8507
H7 2.4988 2.2215 1.0915 2.5158 3.1232 1.8507
Maximum atom distance is 3.1232Å 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 66.164 S1 C3 C2 66.164
C2 S1 C3 47.672
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.436 S1 C2 H5 114.436
S1 C3 H6 114.436 S1 C3 H7 114.436
C2 C3 H6 118.082 C2 C3 H7 118.082
C3 C2 H4 118.082 C3 C2 H5 118.082
H4 C2 H5 115.942 H6 C3 H7 115.942

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