National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 C6H6 (Fulvene)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.27306 0.12685 0.08661
Rotational Constants from 1972Bar/Bro:401
Calculated rotational constants for C6H6 (Fulvene).

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 1.349 1 2 1976Hellwege(II/7) out of ring
rCC 1.470 1 3 1976Hellwege(II/7) from C with methylene
rCC 1.355 3 5 1976Hellwege(II/7) in ring
rCC 1.476 5 6 1976Hellwege(II/7) opposite methylene
rCH 1.078 3 9 1976Hellwege(II/7) in ring, close to methylene
rCH 1.080 5 11 1976Hellwege(II/7) in ring, far from methylene
rCH 1.130 2 7 1976Hellwege(II/7) on methylene
aCCC 106.62 3 1 4 1976Hellwege(II/7)
aCCC 107.71 1 3 5 1976Hellwege(II/7)
aCCC 108.98 3 5 6 1976Hellwege(II/7)
aHCC 124.66 1 3 9 1976Hellwege(II/7)
aHCC 126.39 3 5 11 1976Hellwege(II/7)
aHCH 117 7 2 8 1976Hellwege(II/7)
picture of Fulvene

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-C 3
C=C 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.7693
C2 0.0000 0.0000 2.1178
C3 0.0000 1.1788 -0.1090
C4 0.0000 -1.1788 -0.1090
C5 0.0000 0.7382 -1.3901
C6 0.0000 -0.7382 -1.3901
H7 0.0000 0.9624 2.7037
H8 0.0000 -0.9624 2.7037
H9 0.0000 2.2000 0.2358
H10 0.0000 -2.2000 0.2358
H11 0.0000 1.3517 -2.2785
H12 0.0000 -1.3517 -2.2785

Atom - Atom Distances (Å)

  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12

Calculated geometries for C6H6 (Fulvene).
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squib reference DOI
1972Bar/Bro:401 Baron, P.A.; Brown, R.D.; Burden, F.R.; Domaille, P.J.; Kent, J.E. "The Microwave Spectrum and Structure of Fulvene." Journal of Molecular Spectroscopy. 43, 401-410 (1972) 10.1016/0022-2852(72)90051-3
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.  

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