National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 C4H8S (Thiophene, tetrahydro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.20082 0.14590 0.09343
Rotational Constants from 1979Mam/Poz:949
Calculated rotational constants for C4H8S (Thiophene, tetrahydro-).

Point Group C2

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 1.835 3 13 1976Hellwege(II/7)
rCC 1.532 3 6 1976Hellwege(II/7)
rCH 1.117 1 3 1976Hellwege(II/7)
aCSC 93.4 3 13 12 1976Hellwege(II/7)
aCCS 106.1 6 3 13 1976Hellwege(II/7)
aCCC 105 3 6 9 1976Hellwege(II/7)
picture of Thiophene, tetrahydro-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 3
C-S 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C4H8S (Thiophene, tetrahydro-).
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1979Mam/Poz:949 AK Mamleev, NM Pozdeev "Structure of the ring in tetrahydrothiophene" J. Structural Chemistry, 20(6), 949-951, 1979 10.1007/BF00753209

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