CCCBDB listing of experimental data page 2

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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_g	3004		2000Cra/Chu:10092-10103
2	A_g	1443
3	A_g	1145
4	A_g	1097
5	A_g	623
6	A_g	361
7	A_u	1331
8	A_u	1144
9	A_u	210
10	A_u	82
11	B_g	1362
12	B_g	1083
13	B_g	479
14	B_u	2995
15	B_u	1309
16	B_u	1127
17	B_u	542
18	B_u	413

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.087	0.005	1	3			2001Cra/Oer:6008-6019
rCC	1.511	0.004	1	2			2001Cra/Oer:6008-6019
rCF	1.359	0.007	1	5			2001Cra/Oer:6008-6019
aCCH	112.9	0.3	1	2	4		2001Cra/Oer:6008-6019
aCCF	108.5	0.6	1	2	7		2001Cra/Oer:6008-6019
aFCF	107.4	0.6	5	1	6		2001Cra/Oer:6008-6019
dFCCF	63.6	1.2	5	1	2	6	2001Cra/Oer:6008-6019

Atom	x (Å)	y (Å)	z (Å)
C1	0.6739	0.0000	-0.3412
C2	-0.6739	0.0000	0.3412
H3	0.5985	0.0000	-1.4258
H4	-0.5985	0.0000	1.4258
F5	1.3653	1.0953	0.0697
F6	1.3653	-1.0953	0.0697
F7	-1.3653	1.0953	-0.0697
F8	-1.3653	-1.0953	-0.0697

	C1	C2	H3	H4	F5	F6	F7	F8
C1		1.5107	1.0871	2.1775	1.3589	1.3589	2.3306	2.3306
C2	1.5107		2.1775	1.0871	2.3306	2.3306	1.3589	1.3589
H3	1.0871	2.1775		3.0926	2.0060	2.0060	2.6259	2.6259
H4	2.1775	1.0871	3.0926		2.6259	2.6259	2.0060	2.0060
F5	1.3589	2.3306	2.0060	2.6259		2.1907	2.7341	3.5035
F6	1.3589	2.3306	2.0060	2.6259	2.1907		3.5035	2.7341
F7	2.3306	1.3589	2.6259	2.0060	2.7341	3.5035		2.1907
F8	2.3306	1.3589	2.6259	2.0060	3.5035	2.7341	2.1907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.880	C1	C2	F7	108.500
C1	C2	F8	108.500	C2	C1	H3	112.880
C2	C1	F5	108.500	C2	C1	F6	108.500
H3	C1	F5	109.690	H3	C1	F6	109.690
H4	C2	F7	109.690	H4	C2	F8	109.690
F5	C1	F6	107.424	F7	C2	F8	107.424

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	¹A_G	C_2h	True				0.000		symmetry	C_2h	0	3
1	2	¹A	C₂				2.454	2.454	2000Mat/Wal:9489-9493	± 0.002 D MW μ₀	C₂	1	3

squib	reference	DOI
2000Cra/Chu:10092-10103	NC Craig, JI Chuang, CC Nwofor, CM Oertel "Synthesis and Vibrational Spectroscopy of 1,1,2,2-Tetrafluoroethane and Its 13C2 and d2 Isotopomers" J. Phys. Chem. A 2000, 104, 10092-10103	10.1021/jp0004967
2000Mat/Wal:9489-9493	B Mate, AH Walker, RD Suenram, NC Craig "Complete Structure of Gauche 1,1,2,2-Tetrafluoroethane Determined by Microwave Spectroscopy" J. Phys. Chem. A 2000, 104, 9489-9493	10.1021/jp001913i
2001Cra/Oer:6008-6019	NC Craig, CM Oertel, DC Oertel, M Lock "Complete Structure of anti-1,1,2,2-Tetrafluoroethane by High-Resolution Infrared Spectroscopy" J. Phys. Chem. A 2001, 105, 6008-6019	10.1021/jp010539z

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

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Experimental data for CHF2CHF2 (1,1,2,2-tetrafluoroethane)

Experimental data for CHF₂CHF₂ (1,1,2,2-tetrafluoroethane)