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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B3LYP/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8790   0.8790 0.0000 0.0000
C2 0.0000 0.7411 -0.8117   -0.8117 0.7411 0.0000
C3 0.0000 -0.7411 -0.8117   -0.8117 -0.7411 0.0000
H4 -0.9202 1.2599 -1.0809   -1.0809 1.2599 -0.9202
H5 0.9202 1.2599 -1.0809   -1.0809 1.2599 0.9202
H6 0.9202 -1.2599 -1.0809   -1.0809 -1.2599 0.9202
H7 -0.9202 -1.2599 -1.0809   -1.0809 -1.2599 -0.9202
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8460 1.8460 2.5051 2.5051 2.5051 2.5051
C2 1.8460 1.4822 1.0901 1.0901 2.2188 2.2188
C3 1.8460 1.4822 2.2188 2.2188 1.0901 1.0901
H4 2.5051 1.0901 2.2188 1.8404 3.1203 2.5198
H5 2.5051 1.0901 2.2188 1.8404 2.5198 3.1203
H6 2.5051 2.2188 1.0901 3.1203 2.5198 1.8404
H7 2.5051 2.2188 1.0901 2.5198 3.1203 1.8404
Maximum atom distance is 3.1203Å 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 66.331 S1 C3 C2 66.331
C2 S1 C3 47.337
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.658 S1 C2 H5 114.658
S1 C3 H6 114.658 S1 C3 H7 114.658
C2 C3 H6 118.418 C2 C3 H7 118.418
C3 C2 H4 118.418 C3 C2 H5 118.418
H4 C2 H5 115.156 H6 C3 H7 115.156

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