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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
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
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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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