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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 C4H4S (Thiophene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.26825 0.18073 0.10793
Rotational Constants from 1966Herzberg
Calculated rotational constants for C4H4S (Thiophene).

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 1.714 1 2 1966Herzberg
rCC 1.370 2 4 1966Herzberg
rCC 1.423 4 5 1966Herzberg
rCH 1.079 2 6 1966Herzberg
aCSC 92.2 2 1 3 1966Herzberg
aCCS 111.5 1 2 4 1966Herzberg
aCCC 112.4 2 4 5 1966Herzberg
aHCC 124.3 2 4 8 1966Herzberg
aHCS 119.9 1 2 6 1966Herzberg
aHCC 128.6 4 2 6 1966Herzberg by symmetry
aHCC 123.3 5 4 8 1966Herzberg by symmetry
picture of Thiophene

Bond descriptions


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

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

 

Calculated geometries for C4H4S (Thiophene).
References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  

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