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

B3PW91/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 0.8691   0.8691 0.0000 0.0000
C2 0.0000 0.7408 -0.7994   -0.7994 0.7408 0.0000
C3 0.0000 -0.7408 -0.7994   -0.7994 -0.7408 0.0000
H4 -0.9218 1.2600 -1.0779   -1.0779 1.2600 -0.9218
H5 0.9218 1.2600 -1.0779   -1.0779 1.2600 0.9218
H6 0.9218 -1.2600 -1.0779   -1.0779 -1.2600 0.9218
H7 -0.9218 -1.2600 -1.0779   -1.0779 -1.2600 -0.9218
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8256 1.8256 2.4956 2.4956 2.4956 2.4956
C2 1.8256 1.4816 1.0940 1.0940 2.2205 2.2205
C3 1.8256 1.4816 2.2205 2.2205 1.0940 1.0940
H4 2.4956 1.0940 2.2205 1.8436 3.1224 2.5201
H5 2.4956 1.0940 2.2205 1.8436 2.5201 3.1224
H6 2.4956 2.2205 1.0940 3.1224 2.5201 1.8436
H7 2.4956 2.2205 1.0940 2.5201 3.1224 1.8436
Maximum atom distance is 3.1224Å 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 66.059 S1 C3 C2 66.059
C2 S1 C3 47.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.166 S1 C2 H5 115.166
S1 C3 H6 115.166 S1 C3 H7 115.166
C2 C3 H6 118.335 C2 C3 H7 118.335
C3 C2 H4 118.335 C3 C2 H5 118.335
H4 C2 H5 114.827 H6 C3 H7 114.827

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