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

B97D3/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 0.6702   0.6702 0.0000 0.0000
C2 0.0000 1.3910 -0.5204   -0.5204 0.0000 1.3910
C3 0.0000 -1.3910 -0.5204   -0.5204 0.0000 -1.3910
H4 0.0000 2.3210 0.0676   0.0676 0.0000 2.3210
H5 0.0000 -2.3210 0.0676   0.0676 0.0000 -2.3210
H6 0.9020 1.3657 -1.1531   -1.1531 0.9020 1.3657
H7 -0.9020 1.3657 -1.1531   -1.1531 -0.9020 1.3657
H8 -0.9020 -1.3657 -1.1531   -1.1531 -0.9020 -1.3657
H9 0.9020 -1.3657 -1.1531   -1.1531 0.9020 -1.3657
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8310 1.8310 2.3979 2.3979 2.4501 2.4501 2.4501 2.4501
C2 1.8310 2.7821 1.1003 3.7583 1.1020 1.1020 2.9688 2.9688
C3 1.8310 2.7821 3.7583 1.1003 2.9688 2.9688 1.1020 1.1020
H4 2.3979 1.1003 3.7583 4.6420 1.7934 1.7934 3.9869 3.9869
H5 2.3979 3.7583 1.1003 4.6420 3.9869 3.9869 1.7934 1.7934
H6 2.4501 1.1020 2.9688 1.7934 3.9869 1.8040 3.2734 2.7315
H7 2.4501 1.1020 2.9688 1.7934 3.9869 1.8040 2.7315 3.2734
H8 2.4501 2.9688 1.1020 3.9869 1.7934 3.2734 2.7315 1.8040
H9 2.4501 2.9688 1.1020 3.9869 1.7934 2.7315 3.2734 1.8040
Maximum atom distance is 4.6420Å 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 98.880
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.132 S1 C2 H6 110.844
S1 C2 H7 110.844 S1 C3 H5 107.132
S1 C3 H8 110.844 S1 C3 H9 110.844
H4 C2 H6 109.040 H4 C2 H7 109.040
H5 C3 H8 109.040 H5 C3 H9 109.040
H6 C2 H7 109.868 H8 C3 H9 109.868

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