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	hartrees
Energy at 0K	-1756.569759
Energy at 298.15K	-1756.571440
HF Energy	-1756.569759
Nuclear repulsion energy	697.592084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1192	1154	55.19
2	A	1163	1125	190.27
3	A	1108	1072	158.10
4	A	1012	980	81.60
5	A	867	839	154.33
6	A	781	756	288.97
7	A	650	629	10.10
8	A	527	510	2.48
9	A	448	434	1.35
10	A	428	414	0.04
11	A	386	373	0.09
12	A	346	335	0.10
13	A	310	300	0.66
14	A	283	273	0.04
15	A	236	228	0.06
16	A	197	191	0.58
17	A	160	155	0.41
18	A	69	66	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.582	0.147	0.314
C2	-0.732	-0.536	-0.220
F3	0.489	0.252	1.651
Cl4	1.978	-0.884	-0.087
Cl5	0.787	1.763	-0.390
Cl6	-2.176	0.405	0.220
F7	-0.671	-0.663	-1.548
F8	-0.831	-1.755	0.322

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5742	1.3443	1.7815	1.7745	2.7710	2.3862	2.3695
C2	1.5742		2.3694	2.7351	2.7605	1.7783	1.3350	1.3377
F3	1.3443	2.3694		2.5550	2.5573	3.0289	3.5238	2.7454
Cl4	1.7815	2.7351	2.5550		2.9183	4.3595	3.0332	2.9691
Cl5	1.7745	2.7605	2.5573	2.9183		3.3158	3.0578	3.9370
Cl6	2.7710	1.7783	3.0289	4.3595	3.3158		2.5545	2.5457
F7	2.3862	1.3350	3.5238	3.0332	3.0578	2.5545		2.1712
F8	2.3695	1.3377	2.7454	2.9691	3.9370	2.5457	2.1712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.346	C1	C2	F7	109.942
C1	C2	F8	108.651	C2	C1	F3	108.301
C2	C1	Cl4	109.032	C2	C1	Cl5	110.907
F3	C1	Cl4	108.851	F3	C1	Cl5	109.390
Cl4	C1	Cl5	110.309	Cl6	C2	F7	109.450
Cl6	C2	F8	108.739	F7	C2	F8	108.659

All results from a given calculation for CF₂ClCFCl₂ (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.664
2	C	0.988
3	F	-0.381
4	Cl	-0.189
5	Cl	-0.176
6	Cl	-0.185
7	F	-0.362
8	F	-0.358

	x	y	z	Total
	0.125	0.419	-0.162	0.466
CHELPG
AIM
ESP

	x	y	z
x	11.957	-1.028	-0.516
y	-1.028	11.015	-0.216
z	-0.516	-0.216	8.875

<r²>	369.652
(<r²>)^1/2	19.226

All results from a given calculation for CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₂ClCFCl₂ (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)