CCCBDB listing of experimental data page 2

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	224.26	0.90	kJ mol^-1	1991Rot/Ada:2499
Hfg(0K)		0.90	kJ mol^-1	1991Rot/Ada:2499
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	3088		1995Whe/Zho:12488
2	A₁	3051		1995Whe/Zho:12488
3	A₁	3008		1995Whe/Zho:12488
4	A₁	1632		1995Whe/Zho:12488
5	A₁	1486		1995Whe/Zho:12488
6	A₁	1449		1995Whe/Zho:12488
7	A₁	1342		1995Whe/Zho:12488
8	A₁	1082		1995Whe/Zho:12488
9	A₁	986		1995Whe/Zho:12488
10	A₁	894		1995Whe/Zho:12488
11	A₁	641		1995Whe/Zho:12488
12	A₂
13	A₂
14	A₂	666		1995Whe/Zho:12488
15	A₂	494		1995Whe/Zho:12488
16	B₁	926		1995Whe/Zho:12488
17	B₁	907		1995Whe/Zho:12488
18	B₁	769		1995Whe/Zho:12488
19	B₁	613		1995Whe/Zho:12488
20	B₁
21	B₂
22	B₂	3104		1995Whe/Zho:12488
23	B₂	3075		1995Whe/Zho:12488
24	B₂	1550		1995Whe/Zho:12488
25	B₂	1314		1995Whe/Zho:12488
26	B₂	1232
27	B₂	1077		1995Whe/Zho:12488
28	B₂	952		1995Whe/Zho:12488
29	B₂	795		1995Whe/Zho:12488
30	B₂	350		1995Whe/Zho:12488

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.349	0.002	1	2			1976Hellwege(II/7)	out of ring
rCC	1.470	0.004	1	3			1976Hellwege(II/7)	from C with methylene
rCC	1.355	0.004	3	5			1976Hellwege(II/7)	in ring
rCC	1.476	0.008	5	6			1976Hellwege(II/7)	opposite methylene
rCH	1.078	0.005	3	9			1976Hellwege(II/7)	in ring, close to methylene
rCH	1.080	0.005	5	11			1976Hellwege(II/7)	in ring, far from methylene
rCH	1.130	0.030	2	7			1976Hellwege(II/7)	on methylene
aCCC	106.62	0.5	3	1	4		1976Hellwege(II/7)
aCCC	107.71	0.5	1	3	5		1976Hellwege(II/7)
aCCC	108.98	1	3	5	6		1976Hellwege(II/7)
aHCC	124.66	0.5	1	3	9		1976Hellwege(II/7)
aHCC	126.39	0.5	3	5	11		1976Hellwege(II/7)
aHCH	117	5	7	2	8		1976Hellwege(II/7)

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

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3485	1.4700	1.4700	2.2821	2.2821	2.1606	2.1606	2.2638	2.2638	3.3341	3.3341
C2	1.3485		2.5196	2.5196	3.5847	3.5847	1.1267	1.1267	2.8952	2.8952	4.5994	4.5994
C3	1.4700	2.5196		2.3576	1.3547	2.3057	2.8210	3.5350	1.0779	3.3964	2.1764	3.3332
C4	1.4700	2.5196	2.3576		2.3057	1.3547	3.5350	2.8210	3.3964	1.0779	3.3332	2.1764
C5	2.2821	3.5847	1.3547	2.3057		1.4764	4.0999	4.4330	2.1864	3.3581	1.0797	2.2709
C6	2.2821	3.5847	2.3057	1.3547	1.4764		4.4330	4.0999	3.3581	2.1864	2.2709	1.0797
H7	2.1606	1.1267	2.8210	3.5350	4.0999	4.4330		1.9248	2.7608	4.0114	4.9974	5.4934
H8	2.1606	1.1267	3.5350	2.8210	4.4330	4.0999	1.9248		4.0114	2.7608	5.4934	4.9974
H9	2.2638	2.8952	1.0779	3.3964	2.1864	3.3581	2.7608	4.0114		4.4000	2.6535	4.3516
H10	2.2638	2.8952	3.3964	1.0779	3.3581	2.1864	4.0114	2.7608	4.4000		4.3516	2.6535
H11	3.3341	4.5994	2.1764	3.3332	1.0797	2.2709	4.9974	5.4934	2.6535	4.3516		2.7035
H12	3.3341	4.5994	3.3332	2.1764	2.2709	1.0797	5.4934	4.9974	4.3516	2.6535	2.7035

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.333	C1	C2	H8	121.333
C1	C3	C5	107.710	C1	C3	H9	124.654
C1	C4	C6	107.710	C1	C4	H10	124.654
C2	C1	C3	126.689	C2	C1	C4	126.689
C3	C1	C4	106.622	C3	C5	C6	108.979
C3	C5	H11	126.392	C4	C6	C5	108.979
C4	C6	H12	126.392	C5	C3	H9	127.636
C5	C6	H12	124.629	C6	C4	H10	127.636
C6	C5	H11	124.629	H7	C2	H8	117.335

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True				0.424	NISThydrocarbon	MW μ_a= 0.4236(13) D μ₀	C_2v	1	2

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.
1991Rot/Ada:2499	WR Roth, O Adamczak, R. Breuckmann, H-W Lennartz, R Boese, "Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld" Chem. Ber. 124 (1991) 2499-2521	10.1002/cber.19911241121
1995Whe/Zho:12488	CJM Wheeless, X Zhou, R Liu " Density Functional Theory Study of Vibrational Spectra. 2. Assignment of Fundamental Vibrational Frequencies of Fulvene" J. Phys. Chem. 1995, 99, 12488-12492	10.1021/j100033a019
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

Bond Type	Count
H-C	6
C-C	3
C=C	3

Browse
Previous	Next

Experimental data for C6H6 (Fulvene)

Experimental data for C₆H₆ (Fulvene)