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Geometry for C2H4S (Thiirane) 1A1 C2V

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

CCSD/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8645   0.8645 0.0000 0.0000
C2 0.0000 0.7409 -0.7955   -0.7955 0.7409 0.0000
C3 0.0000 -0.7409 -0.7955   -0.7955 -0.7409 0.0000
H4 -0.9127 1.2505 -1.0715   -1.0715 1.2505 -0.9127
H5 0.9127 1.2505 -1.0715   -1.0715 1.2505 0.9127
H6 0.9127 -1.2505 -1.0715   -1.0715 -1.2505 0.9127
H7 -0.9127 -1.2505 -1.0715   -1.0715 -1.2505 -0.9127
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8178 1.8178 2.4788 2.4788 2.4788 2.4788
C2 1.8178 1.4817 1.0811 1.0811 2.2078 2.2078
C3 1.8178 1.4817 2.2078 2.2078 1.0811 1.0811
H4 2.4788 1.0811 2.2078 1.8253 3.0962 2.5009
H5 2.4788 1.0811 2.2078 1.8253 2.5009 3.0962
H6 2.4788 2.2078 1.0811 3.0962 2.5009 1.8253
H7 2.4788 2.2078 1.0811 2.5009 3.0962 1.8253
Maximum atom distance is 3.0962Å 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 65.948 S1 C3 C2 65.948
C2 S1 C3 48.103
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.165 S1 C2 H5 115.165
S1 C3 H6 115.165 S1 C3 H7 115.165
C2 C3 H6 118.123 C2 C3 H7 118.123
C3 C2 H4 118.123 C3 C2 H5 118.123
H4 C2 H5 115.169 H6 C3 H7 115.169

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