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 CH3SCH3 (Dimethyl sulfide) 1A1 C2V

1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N

CCSD/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6718   0.6718 0.0000 0.0000
C2 0.0000 1.3751 -0.5212   -0.5212 0.0000 1.3751
C3 0.0000 -1.3751 -0.5212   -0.5212 0.0000 -1.3751
H4 0.0000 2.3029 0.0488   0.0488 0.0000 2.3029
H5 0.0000 -2.3029 0.0488   0.0488 0.0000 -2.3029
H6 0.8913 1.3478 -1.1480   -1.1480 0.8913 1.3478
H7 -0.8913 1.3478 -1.1480   -1.1480 -0.8913 1.3478
H8 -0.8913 -1.3478 -1.1480   -1.1480 -0.8913 -1.3478
H9 0.8913 -1.3478 -1.1480   -1.1480 0.8913 -1.3478
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8205 1.8205 2.3857 2.3857 2.4337 2.4337 2.4337 2.4337
C2 1.8205 2.7502 1.0888 3.7219 1.0900 1.0900 2.9329 2.9329
C3 1.8205 2.7502 3.7219 1.0888 2.9329 2.9329 1.0900 1.0900
H4 2.3857 1.0888 3.7219 4.6057 1.7717 1.7717 3.9439 3.9439
H5 2.3857 3.7219 1.0888 4.6057 3.9439 3.9439 1.7717 1.7717
H6 2.4337 1.0900 2.9329 1.7717 3.9439 1.7826 3.2318 2.6957
H7 2.4337 1.0900 2.9329 1.7717 3.9439 1.7826 2.6957 3.2318
H8 2.4337 2.9329 1.0900 3.9439 1.7717 3.2318 2.6957 1.7826
H9 2.4337 2.9329 1.0900 3.9439 1.7717 2.6957 3.2318 1.7826
Maximum atom distance is 4.6057Å between atoms H4 and H5.
picture of Dimethyl sulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 S1 C3 98.112
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.492 S1 C2 H6 110.975
S1 C2 H7 110.975 S1 C3 H5 107.492
S1 C3 H8 110.975 S1 C3 H9 110.975
H4 C2 H6 108.804 H4 C2 H7 108.804
H5 C3 H8 108.804 H5 C3 H9 108.804
H6 C2 H7 109.715 H8 C3 H9 109.715

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