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Geometry for C2H4S (Thiirane) 1A1 C2V

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

mPW1PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8642   0.8642 0.0000 0.0000
C2 0.0000 0.7383 -0.7948   -0.7948 0.7383 0.0000
C3 0.0000 -0.7383 -0.7948   -0.7948 -0.7383 0.0000
H4 -0.9132 1.2512 -1.0724   -1.0724 1.2512 -0.9132
H5 0.9132 1.2512 -1.0724   -1.0724 1.2512 0.9132
H6 0.9132 -1.2512 -1.0724   -1.0724 -1.2512 0.9132
H7 -0.9132 -1.2512 -1.0724   -1.0724 -1.2512 -0.9132
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8158 1.8158 2.4799 2.4799 2.4799 2.4799
C2 1.8158 1.4765 1.0836 1.0836 2.2066 2.2066
C3 1.8158 1.4765 2.2066 2.2066 1.0836 1.0836
H4 2.4799 1.0836 2.2066 1.8264 3.0981 2.5025
H5 2.4799 1.0836 2.2066 1.8264 2.5025 3.0981
H6 2.4799 2.2066 1.0836 3.0981 2.5025 1.8264
H7 2.4799 2.2066 1.0836 2.5025 3.0981 1.8264
Maximum atom distance is 3.0981Å 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 66.010 S1 C3 C2 66.010
C2 S1 C3 47.979
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.252 S1 C2 H5 115.252
S1 C3 H6 115.252 S1 C3 H7 115.252
C2 C3 H6 118.256 C2 C3 H7 118.256
C3 C2 H4 118.256 C3 C2 H5 118.256
H4 C2 H5 114.862 H6 C3 H7 114.862

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