CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	134.30	kJ mol^-1	TRC
Hfg(0K)	151.40	kJ mol^-1	TRC
Entropy (298.15K)	274.15	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	13.54	kJ mol^-1	TRC
Heat Capacity (298.15K)	75.40	J K^-1 mol^-1	webbook

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	3091		1975Cas/Man:451
2	A₁	3075		1975Cas/Man:451
3	A₁	2886		1975Cas/Man:451
4	A₁	1500		1975Cas/Man:451
5	A₁	1378		1975Cas/Man:451
6	A₁	1365		1975Cas/Man:451
7	A₁	1106		1975Cas/Man:451
8	A₁	994		1975Cas/Man:451
9	A₁	915		1975Cas/Man:451
10	A₁	802		1975Cas/Man:451
11	A₂	1100		1975Cas/Man:451
12	A₂	941		1975Cas/Man:451
13	A₂	700		1975Cas/Man:451
14	A₂	516		1975Cas/Man:451
15	B₁	2900		1975Cas/Man:451
16	B₁	925		1975Cas/Man:451
17	B₁	891		1975Cas/Man:451
18	B₁	664		1975Cas/Man:451
19	B₁	350		1975Cas/Man:451
20	B₂	3105		1975Cas/Man:451
21	B₂	3043		1975Cas/Man:451
22	B₂	1580		1975Cas/Man:451
23	B₂	1292		1975Cas/Man:451
24	B₂	1239		1975Cas/Man:451
25	B₂	1090		1975Cas/Man:451
26	B₂	959		1975Cas/Man:451
27	B₂	805		1975Cas/Man:451

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.460		10	11			1966Herzberg
rCC	1.540		7	9			1966Herzberg
rCC	1.340		7	10			1966Herzberg
aCCC	101		7	9	8		1966Herzberg

Bond Type	Count
C-C	3
C=C	2
H-C	6

Atom 1	Atom 2
H1	C9
H2	C9
H3	C7
H4	C8
H5	C10
H6	C11
C7	C9
C7	C10
C8	C9
C8	C11
C10	C11

	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. 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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

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				0.419	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1975Cas/Man:451	Castellucci, Manzelli, Fortunato, Gallinella, Mirone. Vibrational spectra and normal-coordinate treatment of cyclopentadiene and its deuterated derivatives. Spectrochimica Acta. Vol. 31A. pgs. 451-461.	10.1016/0584-8539(75)80037-7
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C5H6 (1,3-Cyclopentadiene)

Experimental data for C₅H₆ (1,3-Cyclopentadiene)