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	hartrees
Energy at 0K	-1755.446008
Energy at 298.15K	-1755.447800
HF Energy	-1755.446008
Nuclear repulsion energy	702.661334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1274	1211	121.01
2	A	1268	1205	133.21
3	A	1194	1135	190.85
4	A	1083	1029	86.58
5	A	918	873	192.40
6	A	823	782	301.57
7	A	665	632	13.25
8	A	540	513	4.29
9	A	466	443	2.07
10	A	443	421	0.18
11	A	398	378	0.19
12	A	355	337	0.38
13	A	316	301	0.56
14	A	292	278	0.18
15	A	245	233	0.14
16	A	199	189	1.01
17	A	165	157	0.77
18	A	70	66	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.574	0.151	0.309
C2	-0.721	-0.528	-0.231
F3	0.460	0.243	1.638
Cl4	1.960	-0.880	-0.075
Cl5	0.782	1.760	-0.380
Cl6	-2.163	0.386	0.226
F7	-0.655	-0.633	-1.555
F8	-0.800	-1.749	0.297

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5578	1.3378	1.7700	1.7626	2.7480	2.3656	2.3441
C2	1.5578		2.3414	2.7085	2.7409	1.7671	1.3300	1.3327
F3	1.3378	2.3414		2.5396	2.5453	2.9823	3.4939	2.7118
Cl4	1.7700	2.7085	2.5396		2.9072	4.3237	3.0147	2.9174
Cl5	1.7626	2.7409	2.5453	2.9072		3.3059	3.0280	3.9078
Cl6	2.7480	1.7671	2.9823	4.3237	3.3059		2.5466	2.5334
F7	2.3656	1.3300	3.4939	3.0147	3.0280	2.5466		2.1672
F8	2.3441	1.3327	2.7118	2.9174	3.9078	2.5334	2.1672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.323	C1	C2	F7	109.748
C1	C2	F8	108.131	C2	C1	F3	107.674
C2	C1	Cl4	108.792	C2	C1	Cl5	111.124
F3	C1	Cl4	108.806	F3	C1	Cl5	109.601
Cl4	C1	Cl5	110.763	Cl6	C2	F7	109.813
Cl6	C2	F8	108.817	F7	C2	F8	108.956

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

using model chemistry: PBE1PBE/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	0.002
2	C	0.453
3	F	-0.211
4	Cl	0.071
5	Cl	0.081
6	Cl	0.045
7	F	-0.218
8	F	-0.224

	x	y	z	Total
	0.056	0.154	-0.129	0.209
CHELPG
AIM
ESP

	x	y	z
x	8.969	-1.350	-0.721
y	-1.350	8.221	-0.250
z	-0.721	-0.250	5.773

<r²>	363.895
(<r²>)^1/2	19.076

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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