National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for H2CS (Thioformaldehyde)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
9.72718 0.59040 0.55544
Rotational Constants from 1994Clo/Hua:7300
Calculated rotational constants for H2CS (Thioformaldehyde).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCS 1.611 1 2 1998Kuc rs values
rCH 1.087 2 3 1998Kuc
aHCH 116.52 3 2 4 1998Kuc
aHCS 121.74 1 2 3 1998Kuc by symmetry
picture of Thioformaldehyde

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
C=S 1

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.5846
C2 0.0000 0.0000 -1.0262
H3 0.0000 0.9244 -1.5980
H4 0.0000 -0.9244 -1.5980

Atom - Atom Distances (Å)

  S1 C2 H3 H4

Calculated geometries for H2CS (Thioformaldehyde).
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squib reference DOI
1994Clo/Hua:7300 Clouthier, D.; Huang, G.; Adam, A.G.; Merer, A.J. "Sub-Doppler spectroscopy of thioformaldehyde: Excited state perturbations and evidence for rotation-induced vibrational mixing in the ground state." Journal of Chemical Physics. 101, 7300-7310 (1994) 10.1063/1.468287
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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