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

Listing of experimental geometry data for OCS (Carbonyl sulfide)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
  0.20286  
Rotational Constants from 1966Herzberg
Calculated rotational constants for OCS (Carbonyl sulfide).

Point Group C∞v

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
rCO 1.160 1 2 1966Herzberg
rCS 1.560 1 3 1966Herzberg
aOCS 180 2 1 3 1966Herzberg
picture of Carbonyl sulfide

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
O2 0.0000 0.0000 1.1600
S3 0.0000 0.0000 -1.5600

Atom - Atom Distances (Å)
  C1 O2 S3
C11.16001.5600
O21.16002.7200
S31.56002.7200

Calculated geometries for OCS (Carbonyl sulfide).


References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  

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


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