CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-17.80	0.60	kJ mol^-1	1970COX/PIL
Hfg(0K)	4.00	0.60	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	293.20		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	17.01		kJ mol^-1	TRC
Heat Capacity (298.15K)	88.09		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	2989		Shim
2	A₁	2941		Shim
3	A₁	2911		Shim
4	A₁	1661		Shim
5	A₁	1470		Shim
6	A₁	1416		Shim
7	A₁	1366		Shim
8	A₁	1064		Shim
9	A₁	801		Shim
10	A₁	383		Shim
11	A₂	2970		Shim
12	A₂	1459		Shim
13	A₂	1076		Shim
14	A₂			Shim				assignment questionable (listed as 981)
15	A₂	193		Shim
16	B₁	2945		Shim
17	B₁	1444		Shim
18	B₁	1079		Shim
19	B₁	890		Shim
20	B₁	429		Shim
21	B₁	196		Shim
22	B₂	3086		Shim
23	B₂	2980		Shim
24	B₂	2893		Shim
25	B₂	1458		Shim
26	B₂	1381		Shim
27	B₂	1282		Shim
28	B₂	1043		Shim
29	B₂	974		Shim
30	B₂	430		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.507		1	5			1976Hellwege(II/7)
rCC	1.330		1	2			1976Hellwege(II/7)
rCH	1.088		2	3			1976Hellwege(II/7)	C at end of =
rCH	1.072		5	7			1976Hellwege(II/7)
rCH	1.095		5	8			1976Hellwege(II/7)
aHCH	118.5		3	2	4		1976Hellwege(II/7)
aHCC	112.9		1	5	7		1976Hellwege(II/7)
aHCC	110.7		1	5	8		1976Hellwege(II/7)
aCCC	115.3		5	1	6		1976Hellwege(II/7)
aCCC	122.35		2	1	5		1976Hellwege(II/7)	by symmetry
aHCC	120.75		1	2	3		1976Hellwege(II/7)	by symmetry

Bond Type	Count
H-C	8
C-C	2
C=C	1

Atom 1	Atom 2
C1	C2
C1	C5
C1	C6
C2	H3
C2	H4
C5	H7
C5	H8
C5	H9
C6	H10
C6	H11
C6	H12

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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				0.503	1961Laurie:1516	± 0.009	C_2v	1	2

squib	reference	DOI
1961Laurie:1516	VW Laurie "MICROWAVE SPECTRUM OF ISOBUTYLENE DIPOLE MOMENT, INTERNAL BARRIER, EQUILIBRIUM CONFORMATION, AND STRUCTURE" J. Chem. Phys. 34(5) 1516, 1961	10.1063/1.1701038
1970COX/PIL	J.D. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds" Academic Press, London, 1970	10.1002/bbpc.19700740727
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.
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
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 CH2C(CH3)CH3 (1-Propene, 2-methyl-)

Experimental data for CH₂C(CH₃)CH₃ (1-Propene, 2-methyl-)