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Experimental data for C10H10 (bullvalene)

22 02 02 11 45
Other names
Tricyclo[3.3.2.0 2,​8]​deca-​3,​6,​9-​triene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C10H10/c1-4-8-9-5-2-7(1)3-6-10(8)9/h1-10H UKFBVTJTKMSPMI-UHFFFAOYSA-N C1(C=C[C@@H]23)C=C[C@H]2[C@H]3C=C1
InChI=1S/C10H10/c1-4-8-9-5-2-7(1)3-6-10(8)9/h1-10H/t7-,8+,9-,10+ C1(C=C[C@@H]23)C=C[C@H]2[C@H]3C=C1
State Conformation
1Σ C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 334.10 3.30 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   3.30 kJ mol-1 webbook
Entropy (298.15K) entropy 336.60 1.00 J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
13 A1 445   1976Sti/Lau:188-196      
18 A2 266   1976Sti/Lau:188-196      
34 E 588   1976Sti/Lau:188-196      
35 E 355   1976Sti/Lau:188-196      
36 E 241   1976Sti/Lau:188-196      

Calculated vibrational frequencies for C10H10 (bullvalene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.05485   NISTHydrocarbon

Calculated rotational constants for C10H10 (bullvalene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of bullvalene

Point Group C3v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.523 0.005 1 3 1971And/Mar:1271-1276
rCC 1.346 0.003 3 6 1971And/Mar:1271-1276
rCC 1.465 0.004 6 9 1971And/Mar:1271-1276
rCC 1.542 0.006 9 10 1971And/Mar:1271-1276
rCH 1.111 0.007 1 2 1971And/Mar:1271-1276 average
aCCC 122.6 0.8 1 3 6 1971And/Mar:1271-1276
aHCC 107.5 0.7 2 1 3 1971And/Mar:1271-1276 C3 axis to C1-C3 bond 72.5

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C10H10 (bullvalene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 9
C=C 3

Connectivity
Atom 1 Atom 2
C1 C1
C1 C3
C1 C4
C1 C5
C3 C6
C3 H12
C4 C7
C4 H13
C5 C8
C5 H14
C6 C9
C6 H15
C7 C10
C7 H16
C8 C11
C8 H17
C9 C10
C9 C11
C9 H18
C10 C11
C10 H19
C11 H20
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.130       webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1Σ C∞v True           C3v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C10H10 (bullvalene).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1Σ C∞v True       C3v 1 1

Calculated electric quadrupole moments for C10H10 (bullvalene).
References
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squib reference DOI
1971And/Mar:1271-1276 B Andersen, A Marstrander "The Molecular Structure of Tricyclo(3.3.2.04,6) deca-2,7,9-triene (Bullvalene) in the Vapour Phase" Acta Chemica Scandinavica 25, (1971) 1271-1276 10.3891/acta.chem.scand.25-1271
1976Sti/Lau:188-196 WM Stigliani, VW Laurie "Microwave and Low-Frequency Vibrational Spectra of Bullvalene" J. Mol. Spec. 60, 188-196 (1976) 10.1016/0022-2852(76)90125-9
NISThydrocarbon NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) 10.18434/T4PC70
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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