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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B3LYPultrafine/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 0.8757   0.8757 0.0000 0.0000
C2 0.0000 0.7409 -0.8061   -0.8061 0.7409 0.0000
C3 0.0000 -0.7409 -0.8061   -0.8061 -0.7409 0.0000
H4 -0.9148 1.2580 -1.0845   -1.0845 1.2580 -0.9148
H5 0.9148 1.2580 -1.0845   -1.0845 1.2580 0.9148
H6 0.9148 -1.2580 -1.0845   -1.0845 -1.2580 0.9148
H7 -0.9148 -1.2580 -1.0845   -1.0845 -1.2580 -0.9148
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8377 1.8377 2.5023 2.5023 2.5023 2.5023
C2 1.8377 1.4818 1.0871 1.0871 2.2158 2.2158
C3 1.8377 1.4818 2.2158 2.2158 1.0871 1.0871
H4 2.5023 1.0871 2.2158 1.8296 3.1109 2.5160
H5 2.5023 1.0871 2.2158 1.8296 2.5160 3.1109
H6 2.5023 2.2158 1.0871 3.1109 2.5160 1.8296
H7 2.5023 2.2158 1.0871 2.5160 3.1109 1.8296
Maximum atom distance is 3.1109Å 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 66.224 S1 C3 C2 66.224
C2 S1 C3 47.551
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.223 S1 C2 H5 115.223
S1 C3 H6 115.223 S1 C3 H7 115.223
C2 C3 H6 118.403 C2 C3 H7 118.403
C3 C2 H4 118.403 C3 C2 H5 118.403
H4 C2 H5 114.600 H6 C3 H7 114.600

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