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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
A B C
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
C11.34851.47001.47002.28212.28212.16062.16062.26382.26383.33413.3341
C21.34852.51962.51963.58473.58471.12671.12672.89522.89524.59944.5994
C31.47002.51962.35761.35472.30572.82103.53501.07793.39642.17643.3332
C41.47002.51962.35762.30571.35473.53502.82103.39641.07793.33322.1764
C52.28213.58471.35472.30571.47644.09994.43302.18643.35811.07972.2709
C62.28213.58472.30571.35471.47644.43304.09993.35812.18642.27091.0797
H72.16061.12672.82103.53504.09994.43301.92482.76084.01144.99745.4934
H82.16061.12673.53502.82104.43304.09991.92484.01142.76085.49344.9974
H92.26382.89521.07793.39642.18643.35812.76084.01144.40002.65354.3516
H102.26382.89523.39641.07793.35812.18644.01142.76084.40004.35162.6535
H113.33414.59942.17643.33321.07972.27094.99745.49342.65354.35162.7035
H123.33414.59943.33322.17642.27091.07975.49344.99744.35162.65352.7035

Calculated geometries for C6H6 (Fulvene).


References
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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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