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 H2CSH+ (Thioformaldehyde, protonated) 1A' CS

1910171554
InChI=1S/CH2S/c1-2/h1H2/p+1 INChIKey=DBTDEFJAFBUGPP-UHFFFAOYSA-O

CCSD=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0519 -0.5605 0.0000   -0.5582 0.0724 0.0000
C2 0.0519 1.0783 0.0000   1.0795 0.0123 0.0000
H3 -0.8685 1.6715 0.0000   1.6385 -0.9293 0.0000
H4 1.0257 1.5821 0.0000   1.6187 0.9669 0.0000
H5 -1.2981 -0.7560 0.0000   -0.8032 -1.2695 0.0000
Atom - Atom Distances (Å)
  S1 C2 H3 H4 H5
S1 1.6388 2.4142 2.3535 1.3640
C2 1.6388 1.0950 1.0964 2.2775
H3 2.4142 1.0950 1.8963 2.4652
H4 2.3535 1.0964 1.8963 3.2965
H5 1.3640 2.2775 2.4652 3.2965
Maximum atom distance is 3.2965Å between atoms H4 and H5.
picture of Thioformaldehyde, protonated
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H3 122.800 S1 C2 H4 117.356
C2 S1 H5 98.243 H3 C2 H4 119.845

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