CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-84.00	0.40	kJ mol^-1	Gurvich
Hfg(0K)	-68.38	0.40	kJ mol^-1	Gurvich
Entropy (298.15K)	229.16	0.10	J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.88		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	52.49		J K^-1 mol^-1	Gurvich
Barrier to Internal Rotation	12.2		kJ mol^-1	Gurvich	V3=1024 cm^-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	A_1g	2954		Shim					CH₃ s-stretch
2	A_1g	1388		Shim					CH₃ s-deform
3	A_1g	995		Shim					CC stretch
4	A_1u	289		Shim					torsion
5	A_2u	2896		Shim	47.8		1982vibint		CH₃ s-stretch
6	A_2u	1379		Shim	4.0		1982vibint		CH₃ s-deform
7	E_g	2969		Shim					CH₃ d-stretch
8	E_g	1468		Shim					CH₃ d-deform
9	E_g	1190		Shim					CH₃ rock
10	E_u	2985		Shim	122.3		1982vibint		CH₃ d-stretch
11	E_u	1469		Shim	13.3		1982vibint		CH₃ d-deform
12	E_u	822		Shim	6.1		1982vibint		CH₃ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.536		1	2			1966Herzberg
rCH	1.091		1	3			1966Herzberg
aHCH	108		3	1	4		1966Herzberg
aHCC	110.91		1	2	6		1966Herzberg	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.7680
C2	0.0000	0.0000	-0.7680
H3	-1.0192	0.0000	1.1573
H4	0.5096	0.8826	1.1573
H5	0.5096	-0.8826	1.1573
H6	1.0192	0.0000	-1.1573
H7	-0.5096	-0.8826	-1.1573
H8	-0.5096	0.8826	-1.1573

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5360	1.0910	1.0910	1.0910	2.1784	2.1784	2.1784
C2	1.5360		2.1784	2.1784	2.1784	1.0910	1.0910	1.0910
H3	1.0910	2.1784		1.7653	1.7653	3.0842	2.5290	2.5290
H4	1.0910	2.1784	1.7653		1.7653	2.5290	3.0842	2.5290
H5	1.0910	2.1784	1.7653	1.7653		2.5290	2.5290	3.0842
H6	2.1784	1.0910	3.0842	2.5290	2.5290		1.7653	1.7653
H7	2.1784	1.0910	2.5290	3.0842	2.5290	1.7653		1.7653
H8	2.1784	1.0910	2.5290	2.5290	3.0842	1.7653	1.7653

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.905	C1	C2	H7	110.905
C1	C2	H8	110.905	C2	C1	H3	110.905
C2	C1	H4	110.905	C2	C1	H5	110.905
H3	C1	H4	108.000	H3	C1	H5	108.000
H4	C1	H5	108.000	H6	C2	H7	108.000
H6	C2	H8	108.000	H7	C2	H8	108.000

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	¹A_1g	D_3d	True				0.000	NSRDS-NBS10		D_3d	0	1
1	2	¹A₁^'	D_3h	False							D_3h	0	1

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1982vibint	"Vibrational Intensities in Infrared and Raman Spectroscopy" WB Person, G Zerbi, ed. Elsevier, Amsterdam, 1982
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
2000Rus/Spa:867	AJ Russell, MA Spackman, "An ab initio study of vibrational corrections to the electrical properties of ethane" Mol. Phys. 2000, 98, 867-874	10.1080/00268970050025475
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
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
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	1
H-C	6

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Experimental data for C2H6 (Ethane)

Experimental data for C₂H₆ (Ethane)