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	hartrees
Energy at 0K	-1755.333775
Energy at 298.15K	-1755.335275
HF Energy	-1755.333775
Nuclear repulsion energy	694.213564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1195	1176	151.23
2	A	1186	1167	102.30
3	A	1126	1107	177.42
4	A	1003	986	79.43
5	A	845	831	183.67
6	A	763	751	326.22
7	A	632	621	13.50
8	A	513	505	3.63
9	A	438	431	2.97
10	A	414	407	0.16
11	A	375	369	0.42
12	A	336	331	0.22
13	A	301	296	0.63
14	A	277	273	0.22
15	A	233	229	0.12
16	A	190	187	0.90
17	A	157	155	0.80
18	A	66	65	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.576	0.152	0.317
C2	-0.725	-0.535	-0.239
F3	0.459	0.248	1.659
Cl4	1.985	-0.890	-0.069
Cl5	0.789	1.781	-0.386
Cl6	-2.190	0.383	0.237
F7	-0.659	-0.622	-1.580
F8	-0.804	-1.777	0.281

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5730	1.3508	1.7949	1.7864	2.7773	2.3918	2.3722
C2	1.5730		2.3703	2.7390	2.7710	1.7937	1.3451	1.3485
F3	1.3508	2.3703		2.5711	2.5768	3.0100	3.5350	2.7557
Cl4	1.7949	2.7390	2.5711		2.9437	4.3764	3.0574	2.9477
Cl5	1.7864	2.7710	2.5768	2.9437		3.3498	3.0488	3.9548
Cl6	2.7773	1.7937	3.0100	4.3764	3.3498		2.5800	2.5670
F7	2.3918	1.3451	3.5350	3.0574	3.0488	2.5800		2.1949
F8	2.3722	1.3485	2.7557	2.9477	3.9548	2.5670	2.1949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.991	C1	C2	F7	109.851
C1	C2	F8	108.332	C2	C1	F3	108.084
C2	C1	Cl4	108.650	C2	C1	Cl5	110.991
F3	C1	Cl4	108.816	F3	C1	Cl5	109.667
Cl4	C1	Cl5	110.567	Cl6	C2	F7	109.744
Cl6	C2	F8	108.734	F7	C2	F8	109.147

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.013
2	C	0.395
3	F	-0.173
4	Cl	0.059
5	Cl	0.071
6	Cl	0.032
7	F	-0.181
8	F	-0.189

	x	y	z	Total
	0.047	0.019	-0.072	0.088
CHELPG
AIM
ESP

	x	y	z
x	9.581	-1.442	-0.793
y	-1.442	8.674	-0.278
z	-0.793	-0.278	6.041

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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