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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/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 0.9232   0.9232 0.0000 0.0000
C2 0.0000 0.7387 -0.8605   -0.8605 0.7387 0.0000
C3 0.0000 -0.7387 -0.8605   -0.8605 -0.7387 0.0000
H4 -0.9150 1.2634 -1.1111   -1.1111 1.2634 -0.9150
H5 0.9150 1.2634 -1.1111   -1.1111 1.2634 0.9150
H6 0.9150 -1.2634 -1.1111   -1.1111 -1.2634 0.9150
H7 -0.9150 -1.2634 -1.1111   -1.1111 -1.2634 -0.9150
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.9306 1.9306 2.5635 2.5635 2.5635 2.5635
C2 1.9306 1.4774 1.0841 1.0841 2.2155 2.2155
C3 1.9306 1.4774 2.2155 2.2155 1.0841 1.0841
H4 2.5635 1.0841 2.2155 1.8300 3.1198 2.5268
H5 2.5635 1.0841 2.2155 1.8300 2.5268 3.1198
H6 2.5635 2.2155 1.0841 3.1198 2.5268 1.8300
H7 2.5635 2.2155 1.0841 2.5268 3.1198 1.8300
Maximum atom distance is 3.1198Å 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 67.503 S1 C3 C2 67.503
C2 S1 C3 44.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 113.499 S1 C2 H5 113.499
S1 C3 H6 113.499 S1 C3 H7 113.499
C2 C3 H6 118.945 C2 C3 H7 118.945
C3 C2 H4 118.945 C3 C2 H5 118.945
H4 C2 H5 115.131 H6 C3 H7 115.131

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