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	hartrees
Energy at 0K	-1755.187039
Energy at 298.15K	-1755.188305
HF Energy	-1755.187039
Nuclear repulsion energy	678.421237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1158	1142	38.74
2	A	1129	1113	176.53
3	A	1061	1046	140.20
4	A	963	950	84.98
5	A	797	786	170.51
6	A	723	713	315.58
7	A	589	581	14.07
8	A	483	477	6.12
9	A	412	406	3.89
10	A	389	384	0.16
11	A	354	349	0.24
12	A	318	314	0.79
13	A	289	285	0.69
14	A	264	260	0.47
15	A	224	221	0.27
16	A	185	183	1.73
17	A	151	149	1.32
18	A	65	64	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.560	0.150	0.321
C2	-0.702	-0.547	-0.251
F3	0.427	0.237	1.706
Cl4	2.055	-0.877	-0.060
Cl5	0.757	1.845	-0.376
Cl6	-2.249	0.341	0.243
F7	-0.628	-0.600	-1.636
F8	-0.770	-1.845	0.247

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5504	1.3940	1.8537	1.8439	2.8156	2.4087	2.3984
C2	1.5504		2.3913	2.7837	2.8052	1.8502	1.3885	1.3919
F3	1.3940	2.3913		2.6474	2.6513	3.0513	3.6032	2.8103
Cl4	1.8537	2.7837	2.6474		3.0323	4.4830	3.1243	3.0022
Cl5	1.8439	2.8052	2.6513	3.0323		3.4180	3.0803	4.0423
Cl6	2.8156	1.8502	3.0513	4.4830	3.4180		2.6538	2.6391
F7	2.4087	1.3885	3.6032	3.1243	3.0803	2.6538		2.2617
F8	2.3984	1.3919	2.8103	3.0022	4.0423	2.6391	2.2617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.481	C1	C2	F7	109.971
C1	C2	F8	109.087	C2	C1	F3	108.493
C2	C1	Cl4	109.399	C2	C1	Cl5	111.180
F3	C1	Cl4	108.375	F3	C1	Cl5	109.146
Cl4	C1	Cl5	110.186	Cl6	C2	F7	109.224
Cl6	C2	F8	108.150	F7	C2	F8	108.871

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

using model chemistry: PBEPBE/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	-0.197
2	C	0.299
3	F	-0.190
4	Cl	0.163
5	Cl	0.171
6	Cl	0.151
7	F	-0.198
8	F	-0.200

	x	y	z	Total
	0.102	0.272	-0.151	0.328
CHELPG
AIM
ESP

	x	y	z
x	9.327	-1.860	-1.052
y	-1.860	8.463	-0.397
z	-1.052	-0.397	5.494

<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: PBEPBE/6-31G

States and conformations

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