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'	3159		2016Cha/Sto:8369
2	A'	3072
3	A'	1656
4	A'	1375
5	A'	1188
6	A'	948
7	A'	700
8	A'	432
9	A'	370
10	A"	836
11	A"	700
12	A"	515

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.327	0.003	1	2			2009Leu/Mar:116
rCCl	1.704	0.002	1	4			2009Leu/Mar:116
rCF	1.341	0.003	1	3			2009Leu/Mar:116
rCH	1.080	0.001	1	6			2009Leu/Mar:116	Cl side
rCH	1.082	0.001	2	5			2009Leu/Mar:116	F side
aCCCl	126.29	0.22	2	1	4		2009Leu/Mar:116
aCCF	121.75	0.28	2	1	3		2009Leu/Mar:116
aHCC	119.18	0.18	1	2	6		2009Leu/Mar:116	Cl side
aHCC	119.25	0.14	2	1	3		2009Leu/Mar:116	F side

Atom	x (Å)	y (Å)
C1	0.0000	0.4410
C2	-0.9843	1.3306
F3	1.2883	0.8139
Cl4	-0.1727	-1.2544
H5	-0.7454	2.3858
H6	-2.0075	0.9840

	C1	C2	F3	Cl4	H5	H6
C1		1.3267	1.3412	1.7042	2.0827	2.0796
C2	1.3267		2.3306	2.7094	1.0819	1.0803
F3	1.3412	2.3306		2.5323	2.5703	3.3002
Cl4	1.7042	2.7094	2.5323		3.6850	2.8943
H5	2.0827	1.0819	2.5703	3.6850		1.8863
H6	2.0796	1.0803	3.3002	2.8943	1.8863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.350	C1	C2	H6	119.180
C2	C1	F3	121.750	C2	C1	Cl4	126.290
F3	C1	Cl4	111.960	H5	C2	H6	121.470

	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^'	C_s	True							C_s	2	3

squib	reference	DOI
1993Alo/Les:4	JL Alonso, AG Lesarri, LA Leal, JC Lopez "The Millimeter-Wave Spectra of 1-Chloro-1-fluoroethylene and cis-1-chloro-2-fluoroethylene" J. Mol. Spect. 162, 4-19 (1993)	10.1006/jmsp.1993.1265
2009Leu/Mar:116	HO Leung, MD Marshall, AL Vasta, NC Craig "Microwave spectra of eigth isotopic modifications of 1-chloro-1-fluoroethylene" J. Mol. Spect. 253 (2009) 116-121	10.1016/j.jms.2008.11.002
2016Cha/Sto:8369	AP Charmet, P Stoppa, N Tasinato, S Giorgianni, A Gambi "Study of the Vibrational Spectra and Absorption Cross Sections of 1-Chloro-1-fluoroethene by a Joint Experimental and Ab Initio Approach"	10.1021/acs.jpca.6b07426
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C=C	1
C-F	1
C-Cl	1
H-C	2

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Experimental data for C2H2ClF (1-chloro-1-fluoroethylene)

Experimental data for C₂H₂ClF (1-chloro-1-fluoroethylene)