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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
A B C
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
S11.61082.37022.3702
C21.61081.08691.0869
H32.37021.08691.8487
H42.37021.08691.8487

Calculated geometries for H2CS (Thioformaldehyde).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext