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

B1B95/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8621   0.8621 0.0000 0.0000
C2 0.0000 0.7392 -0.7916   -0.7916 0.7392 0.0000
C3 0.0000 -0.7392 -0.7916   -0.7916 -0.7392 0.0000
H4 -0.9138 1.2515 -1.0734   -1.0734 1.2515 -0.9138
H5 0.9138 1.2515 -1.0734   -1.0734 1.2515 0.9138
H6 0.9138 -1.2515 -1.0734   -1.0734 -1.2515 0.9138
H7 -0.9138 -1.2515 -1.0734   -1.0734 -1.2515 -0.9138
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8114 1.8114 2.4794 2.4794 2.4794 2.4794
C2 1.8114 1.4785 1.0849 1.0849 2.2085 2.2085
C3 1.8114 1.4785 2.2085 2.2085 1.0849 1.0849
H4 2.4794 1.0849 2.2085 1.8277 3.0993 2.5031
H5 2.4794 1.0849 2.2085 1.8277 2.5031 3.0993
H6 2.4794 2.2085 1.0849 3.0993 2.5031 1.8277
H7 2.4794 2.2085 1.0849 2.5031 3.0993 1.8277
Maximum atom distance is 3.0993Å 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 65.914 S1 C3 C2 65.914
C2 S1 C3 48.172
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.460 S1 C2 H5 115.460
S1 C3 H6 115.460 S1 C3 H7 115.460
C2 C3 H6 118.179 C2 C3 H7 118.179
C3 C2 H4 118.179 C3 C2 H5 118.179
H4 C2 H5 114.773 H6 C3 H7 114.773

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