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Geometry for C2H4S (Thiirane) 1A1 C2V

1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8646   0.8646 0.0000 0.0000
C2 0.0000 0.7429 -0.7948   -0.7948 0.7429 0.0000
C3 0.0000 -0.7429 -0.7948   -0.7948 -0.7429 0.0000
H4 -0.9190 1.2592 -1.0740   -1.0740 1.2592 -0.9190
H5 0.9190 1.2592 -1.0740   -1.0740 1.2592 0.9190
H6 0.9190 -1.2592 -1.0740   -1.0740 -1.2592 0.9190
H7 -0.9190 -1.2592 -1.0740   -1.0740 -1.2592 -0.9190
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8181 1.8181 2.4876 2.4876 2.4876 2.4876
C2 1.8181 1.4859 1.0905 1.0905 2.2206 2.2206
C3 1.8181 1.4859 2.2206 2.2206 1.0905 1.0905
H4 2.4876 1.0905 2.2206 1.8381 3.1179 2.5184
H5 2.4876 1.0905 2.2206 1.8381 2.5184 3.1179
H6 2.4876 2.2206 1.0905 3.1179 2.5184 1.8381
H7 2.4876 2.2206 1.0905 2.5184 3.1179 1.8381
Maximum atom distance is 3.1179Å 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 65.881 S1 C3 C2 65.881
C2 S1 C3 48.239
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.287 S1 C2 H5 115.287
S1 C3 H6 115.287 S1 C3 H7 115.287
C2 C3 H6 118.258 C2 C3 H7 118.258
C3 C2 H4 118.258 C3 C2 H5 118.258
H4 C2 H5 114.872 H6 C3 H7 114.872

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