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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH2CS (Thioketene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
  0.18878 0.18494
Rotational Constants from 1979Geo/Kro:365-373
Calculated rotational constants for CH2CS (Thioketene).

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 1.554 2 3 1979Geo/Kro:365-373
rCC 1.314 1 2 1979Geo/Kro:365-373
rCH 1.090 1 4 1979Geo/Kro:365-373
aHCH 120.3 4 1 5 1979Geo/Kro:365-373
picture of Thioketene

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=C 1
C=S 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.8341
C2 0.0000 0.0000 0.5197
S3 0.0000 0.0000 -1.0345
H4 0.0000 0.9450 2.3767
H5 0.0000 -0.9450 2.3767

Atom - Atom Distances (Å)

  C1 C2 S3 H4 H5
C11.31442.86861.08971.0897
C21.31441.55422.08362.0836
S32.86861.55423.53973.5397
H41.08972.08363.53971.8900
H51.08972.08363.53971.8900

Calculated geometries for CH2CS (Thioketene).
References
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squib reference DOI
1979Geo/Kro:365-373 K GEORGIOU, HW KROTO, BM LANDSBERG "The Microwave Spectrum, Substitution Structure, and Dipole Moment of Thioketen, H2C=C=S" J. MOL. SPECT. 77,365-373 (1979) 10.1016/0022-2852(79)90178-4

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