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Experimental data for C7H8 (Quadricyclane)

22 02 02 11 45
Other names
Tetracyclo[3.2.0.0(2,7).0(4,6)]​heptane; [2.2.1.0(2,6).0(3,5)]Quadricycloheptane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C7H8/c1-2-4-5(2)7-3(1)6(4)7/h2-7H,1H2/t2-,3+,4+,5-,6+,7- DGZUEIPKRRSMGK-BEOVHNCFSA-N [C@@H]12C[C@H]3[C@H]4[C@@H]1[C@@H]2[C@@H]34
State Conformation
1A1 C2V
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 336.00   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ 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
1 A1 3083   1996Zho/Liu:65-71      
2 A1 2932          
3 A1 2861          
4 A1 1454          
5 A1 1330          
6 A1 1250          
7 A1 1077          
8 A1 985          
9 A1 945          
10 A1 892          
11 A1 797          
12 A1 721          
13 A2 3055          
14 A2 1181          
15 A2 1164          
16 A2 1030          
17 A2 1001          
18 A2 828          
19 A2 710          
20 A2 534          
21 B1 3050          
22 B1 3038          
23 B1 1236          
24 B1 1047          
25 B1 996          
26 B1 906          
27 B1 841          
28 B1 768          
29 B1 398          
30 B2 3067          
31 B2 2917          
32 B2 1360          
33 B2 1254          
34 B2 1218          
35 B2 1030          
36 B2 948          
37 B2 908          
38 B2 697          
39 B2 665          

vibrational zero-point energy: 27087.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C7H8 (Quadricyclane).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.14704 0.14495 0.10862 1989Vog/Bau:62

Calculated rotational constants for C7H8 (Quadricyclane).
Product of moments of inertia moments of inertia
2069305amu3Å6   9.4752879373455E-114gm3 cm6
Geometric Data
picture of Quadricyclane

Point Group C2v


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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C7H8 (Quadricyclane).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 H8
C1 H9
C2 C4
C2 C5
C2 H10
C3 C6
C3 C7
C3 H11
C4 C5
C4 C7
C4 H12
C5 C6
C5 H13
C6 C7
C6 H14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
7.800   8.330   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 1A1 C2v True     0.020 0.020 1989Vog/Bau:62   C2v 1 2
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 C7H8 (Quadricyclane).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C7H8 (Quadricyclane).
References
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squib reference DOI
1989Vog/Bau:62 B Vogelsanger, A Bauder "Pure Rotational Spectrum and Dipole Moment of Quadricyclane Determined by Microwave Fourier Transform Spectroscopy" J. Mol. Spect. 136, 62-67 (1989) 10.1016/0022-2852(89)90219-1
1996Zho/Liu:65-71 X Zhou, R Liu "Density functional theory study of vibrational spectra. 3. Assignment of fundamental vibrational modes of quadricyclane" Vibrational Spectroscopy 12 ( 1996) 65-7 1 10.1016/0924-2031(96)00008-2
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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