National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 C2H4S (Thiirane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.73299 0.36108 0.26773
Rotational Constants from 1974Oki:Hir:111
Calculated rotational constants for C2H4S (Thiirane).

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
rCC 1.484 2 3 1998Kuc
rCH 1.083 2 4 1998Kuc
rCS 1.815 1 2 1998Kuc
aHCH 115.8 4 2 5 1998Kuc
aCSC 48.27 2 1 3 1998Kuc
aCCS 65.865 1 2 3 1998Kuc by symmetry
aHCC 117.926 2 3 6 1998Kuc by symmetry
picture of Thiirane

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4
C-C 1
C-S 2

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.8622
C2 0.0000 0.7421 -0.7942
C3 0.0000 -0.7421 -0.7942
H4 -0.9174 1.2493 -1.0661
H5 0.9174 1.2493 -1.0661
H6 0.9174 -1.2493 -1.0661
H7 -0.9174 -1.2493 -1.0661

Atom - Atom Distances (Å)

  S1 C2 C3 H4 H5 H6 H7

Calculated geometries for C2H4S (Thiirane).
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squib reference DOI
1974Oki:Hir:111 K Okiye, C Hirose, DG Lister, J Sheridan "The rs-structure of ethylene sulphide" Chem. Phys. Lett. 24(1), 111, 1974 10.1016/0009-2614(74)80228-9
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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