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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B2PLYP=FULL/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8705   0.8705 0.0000 0.0000
C2 0.0000 0.7410 -0.8007   -0.8007 0.7410 0.0000
C3 0.0000 -0.7410 -0.8007   -0.8007 -0.7410 0.0000
H4 -0.9133 1.2526 -1.0796   -1.0796 1.2526 -0.9133
H5 0.9133 1.2526 -1.0796   -1.0796 1.2526 0.9133
H6 0.9133 -1.2526 -1.0796   -1.0796 -1.2526 0.9133
H7 -0.9133 -1.2526 -1.0796   -1.0796 -1.2526 -0.9133
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8281 1.8281 2.4912 2.4912 2.4912 2.4912
C2 1.8281 1.4819 1.0833 1.0833 2.2104 2.2104
C3 1.8281 1.4819 2.2104 2.2104 1.0833 1.0833
H4 2.4912 1.0833 2.2104 1.8266 3.1003 2.5051
H5 2.4912 1.0833 2.2104 1.8266 2.5051 3.1003
H6 2.4912 2.2104 1.0833 3.1003 2.5051 1.8266
H7 2.4912 2.2104 1.0833 2.5051 3.1003 1.8266
Maximum atom distance is 3.1003Å 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 66.089 S1 C3 C2 66.089
C2 S1 C3 47.822
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.261 S1 C2 H5 115.261
S1 C3 H6 115.261 S1 C3 H7 115.261
C2 C3 H6 118.180 C2 C3 H7 118.180
C3 C2 H4 118.180 C3 C2 H5 118.180
H4 C2 H5 114.925 H6 C3 H7 114.925

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