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	A₁	1252		1974Lal/Lal:1918-1922
2	A₁	904		1974Lal/Lal:1918-1922
3	A₁	714		1974Lal/Lal:1918-1922
4	A₁	422		1958Cat/Pit:838-840
5	A₁	214		1958Cat/Pit:838-840
7	E	1214		1974Lal/Lal:1918-1922
8	E	852		1974Lal/Lal:1918-1922
9	E	562		1974Lal/Lal:1918-1922
10	E	359		1958Cat/Pit:838-840
11	E	265		1958Cat/Pit:838-840
12	E	182		1958Cat/Pit:838-840

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.549	0.001	1	2			2018Kis/Psz:1-9
rCCl	1.759	0.002	2	6			2018Kis/Psz:1-9	estimate
rCF	1.325	0.002	1	3			2018Kis/Psz:1-9
aCCCl	108.68	0.21	1	2	6		2018Kis/Psz:1-9
aCCF	110.19	0.31	2	1	3		2018Kis/Psz:1-9
rClCl	2.886	0.001	6	7			2018Kis/Psz:1-9

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	1.1632
C2	0.0000	0.0000	-0.3861
F3	0.0000	-1.2437	1.6205
F4	1.0771	0.6218	1.6205
F5	-1.0771	0.6218	1.6205
Cl6	0.0000	1.6660	-0.9494
Cl7	1.4428	-0.8330	-0.9494
Cl8	-1.4428	-0.8330	-0.9494

	C1	C2	F3	F4	F5	Cl6	Cl7	Cl8
C1		1.5493	1.3251	1.3251	1.3251	2.6904	2.6904	2.6904
C2	1.5493		2.3608	2.3608	2.3608	1.7586	1.7586	1.7586
F3	1.3251	2.3608		2.1541	2.1541	3.8820	2.9757	2.9757
F4	1.3251	2.3608	2.1541		2.1541	2.9757	2.9757	3.8820
F5	1.3251	2.3608	2.1541	2.1541		2.9757	3.8820	2.9757
Cl6	2.6904	1.7586	3.8820	2.9757	2.9757		2.8855	2.8855
Cl7	2.6904	1.7586	2.9757	2.9757	3.8820	2.8855		2.8855
Cl8	2.6904	1.7586	2.9757	3.8820	2.9757	2.8855	2.8855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.680	C1	C2	Cl7	108.680
C1	C2	Cl8	108.680	C2	C1	F3	110.190
C2	C1	F4	110.190	C2	C1	F5	110.190
F3	C1	F4	108.743	F3	C1	F5	108.743
F4	C1	F5	108.743	Cl6	C2	Cl7	110.251
Cl6	C2	Cl8	110.251	Cl7	C2	Cl8	110.251

	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	¹A₁	C_3v	True				0.740	1992Goo/Mor:5521-5526	± 0.07 D	C_3v	1	1

squib	reference	DOI
1958Cat/Pit:838-840	E Catalano, KS Pitzer "THE FAR INFRARED SPECTRA OF CF3CH3, CF3CH2Cl, CF3CHCl2 AND CF3CCl3" J. Phys. Chem. 1958, 62, 7, 838-840	10.1021/j150565a017
1974Lal/Lal:1918-1922	K Laloraya, RK Laloraya "Laser excited Raman spectrum of 1,1,1-trifluoro-2,2,2-trichloroethane" J. Chem. Phys. 61, 1918 (1974)	10.1063/1.1682192
1992Goo/Mor:5521-5526	ARH Goodwin, G Morrison "Measurement of the Dipole Moment of Gaseous 1,1,1-Trichlorotrifluoroethane, 1,2-Dlfluoroethane, 1,1,2-Trichlorotrifluoroethane, and 2- (Difluoromethoxy)-1,1,1 -trifluoroethane" J. Phys. Chem. 1992, 96, 5521-5526	10.1021/j100192a062
2015Tha/Wu:144302	AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015)	10.1063/1.4932594
2018Kis/Psz:1-9	Z Kisiel, L Pszczółkowski, E Białkowska-Jaworska , M Jaworski , I Uriarte, FJ Basterretxea, EJ Cocinero "Rotational spectroscopy update for the newly identified atmospheric ozone depleter CF3CCl3" J. Mol. Spect. 352 (2018) 1–9	10.1016/j.jms.2018.07.005
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	1
C-F	3
C-Cl	3

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Experimental data for CF3CCl3 (1,1,1-trifluoro-2,2,2-trichloroethane)

Experimental data for CF₃CCl₃ (1,1,1-trifluoro-2,2,2-trichloroethane)