CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-500.80	kJ mol^-1	TRC
Hfg(0K)	-487.00	kJ mol^-1	TRC
Entropy (298.15K)	282.70	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.05	kJ mol^-1	TRC
Heat Capacity (298.15K)	68.45	J K^-1 mol^-1	TRC
Barrier to Internal Rotation	13.3	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	A'	3015		1999Tai/Pap:9
2	A'	2975		1999Tai/Pap:9
3	A'	2964		1999Tai/Pap:9
4	A'	1457		1999Tai/Pap:9
5	A'	1413		1999Tai/Pap:9
6	A'	1357		1999Tai/Pap:9
7	A'	1171		1999Tai/Pap:9
8	A'	1140		1999Tai/Pap:9
9	A'	868		1999Tai/Pap:9
10	A'	569		1999Tai/Pap:9
11	A'	468		1999Tai/Pap:9
12	A"
13	A"
14	A"	1362		1999Tai/Pap:9
15	A"	1135		1999Tai/Pap:9
16	A"	942		1999Tai/Pap:9
17	A"
18	A"

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.498		1	2			1980Bea/Jon:105
rCF	1.364		1	4			1980Bea/Jon:105
rCH	1.081		2	6			1980Bea/Jon:105
aHCC	111		1	2	6		1980Bea/Jon:105
aCCF	110.7		2	1	4		1980Bea/Jon:105
aFCF	107.4		4	1	5		1980Bea/Jon:105
aHCF	108.5		3	1	4		1980Bea/Jon:105
aHCH	107.9		6	2	7		1980Bea/Jon:105

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.3353	0.0000
C2	-1.3064	-0.3978	0.0000
H3	-0.1560	1.4049	0.0000
F4	0.7182	0.0406	1.1215
F5	0.7182	0.0406	-1.1215
H6	-1.1503	-1.4675	0.0000
H7	-1.8919	-0.1460	0.8731
H8	-1.8919	-0.1460	-0.8731

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4980	1.0810	1.3640	1.3640	2.1385	2.1385	2.1385
C2	1.4980		2.1385	2.3556	2.3556	1.0810	1.0810	1.0810
H3	1.0810	2.1385		1.9707	1.9707	3.0397	2.4862	2.4862
F4	1.3640	2.3556	1.9707		2.2430	2.6502	2.6286	3.2903
F5	1.3640	2.3556	1.9707	2.2430		2.6502	3.2903	2.6286
H6	2.1385	1.0810	3.0397	2.6502	2.6502		1.7489	1.7489
H7	2.1385	1.0810	2.4862	2.6286	3.2903	1.7489		1.7462
H8	2.1385	1.0810	2.4862	3.2903	2.6286	1.7489	1.7462

	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	111.000	C1	C2	H7	111.000
C1	C2	H8	111.000	C2	C1	H3	111.000
C2	C1	F4	110.700	C2	C1	F5	110.700
H3	C1	F4	106.846	H3	C1	F5	106.846
F4	C1	F5	110.615	H6	C2	H7	107.980
H6	C2	H8	107.980	H7	C2	H8	107.741

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^'	C_s	True				2.262	1991Mey/Mor:3860	± 0.008 DT	C_s	2	3

squib	reference	DOI
1954Sol/Dai:2042	Solimene, N.; Dailey, B.P. "Microwave Spectrum of 1,1-Difluoroethane." Journal of Physical Chemistry. 22, 2042-2044 (1954)	10.1063/1.1739988
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
1980Bea/Jon:105	Beagly, B., Jones, M., Houldsworth, N., A Gas-Phase Electron Diffraction Study of the Molecular Structure of 1,1-Difluoroethane, J. of Mol. Struct., Vol. 62, pgs. 105-109	10.1016/0022-2860(80)85228-8
1991Mey/Mor:3860	CW Meyer, G Morrison "Dipole Moments of Seven Partially Halogenated Ethane Refrigerants" J. Phys. Chem. 1991, 95, 3860-3866	10.1021/j100162a077
1999Tai/Pap:9	Tai, Papasavva, Kenny, Gilbert, Janni, Steinfeld, Taylor,and Weinstein. Reassignment of the Vibrational Spectra of CHF2CH3 (HFC-152a), CF3CH3 (HFC-143a), CF3CHF2 (HFC-125), and CHCl2CF2 (HCFC-123). Spectrochimica Acta Part A. Vol. 55. pgs. 9-24.	10.1016/S1386-1425(98)00160-7
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

Bond Type	Count
C-C	1
C-F	2
H-C	4

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Experimental data for CH3CHF2 (Ethane, 1,1-difluoro-)

Experimental data for CH₃CHF₂ (Ethane, 1,1-difluoro-)