return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H4S (Thiirane) 1A1 C2V

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

M06-2X/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 0.8623   0.8623 0.0000 0.0000
C2 0.0000 0.7405 -0.7924   -0.7924 0.7405 0.0000
C3 0.0000 -0.7405 -0.7924   -0.7924 -0.7405 0.0000
H4 -0.9153 1.2512 -1.0720   -1.0720 1.2512 -0.9153
H5 0.9153 1.2512 -1.0720   -1.0720 1.2512 0.9153
H6 0.9153 -1.2512 -1.0720   -1.0720 -1.2512 0.9153
H7 -0.9153 -1.2512 -1.0720   -1.0720 -1.2512 -0.9153
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8129 1.8129 2.4790 2.4790 2.4790 2.4790
C2 1.8129 1.4810 1.0848 1.0848 2.2097 2.2097
C3 1.8129 1.4810 2.2097 2.2097 1.0848 1.0848
H4 2.4790 1.0848 2.2097 1.8306 3.1006 2.5025
H5 2.4790 1.0848 2.2097 1.8306 2.5025 3.1006
H6 2.4790 2.2097 1.0848 3.1006 2.5025 1.8306
H7 2.4790 2.2097 1.0848 2.5025 3.1006 1.8306
Maximum atom distance is 3.1006Å 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 65.892 S1 C3 C2 65.892
C2 S1 C3 48.216
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.312 S1 C2 H5 115.312
S1 C3 H6 115.312 S1 C3 H7 115.312
C2 C3 H6 118.086 C2 C3 H7 118.086
C3 C2 H4 118.086 C3 C2 H5 118.086
H4 C2 H5 115.078 H6 C3 H7 115.078

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