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	hartrees
Energy at 0K	-1735.058879
Energy at 298.15K	-1735.059439
HF Energy	-1735.058879
Nuclear repulsion energy	663.821714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1356	1238	42.28
2	A	1324	1210	115.78
3	A	1195	1092	111.60
4	A	922	842	15.08
5	A	844	771	170.31
6	A	729	666	237.27
7	A	612	559	23.54
8	A	480	438	10.73
9	A	410	374	6.11
10	A	384	350	1.31
11	A	353	322	0.12
12	A	303	277	1.88
13	A	262	239	0.91
14	A	239	218	0.27
15	A	189	173	0.60
16	A	161	147	2.66
17	A	126	115	2.08
18	A	31	29	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.153	-0.386
C2	0.751	-0.532	0.373
F3	-0.387	0.327	-1.722
Cl4	-2.035	-1.023	-0.082
Cl5	-0.926	1.805	0.458
Cl6	2.285	0.328	-0.437
F7	0.737	-0.280	1.725
F8	0.811	-1.888	0.122

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.6750	1.3604	1.8987	1.8879	2.8661	2.5240	2.5191
C2	1.6750		2.5346	2.8648	2.8778	1.9359	1.3757	1.3798
F3	1.3604	2.5346		2.6886	2.6884	2.9649	3.6769	3.1219
Cl4	1.8987	2.8648	2.6886		3.0851	4.5395	3.3915	2.9806
Cl5	1.8879	2.8778	2.6884	3.0851		3.6460	2.9529	4.0944
Cl6	2.8661	1.9359	2.9649	4.5395	3.6460		2.7274	2.7193
F7	2.5240	1.3757	3.6769	3.3915	2.9529	2.7274		2.2712
F8	2.5191	1.3798	3.1219	2.9806	4.0944	2.7193	2.2712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	104.837	C1	C2	F7	111.272
C1	C2	F8	110.731	C2	C1	F3	112.823
C2	C1	Cl4	106.405	C2	C1	Cl5	107.595
F3	C1	Cl4	110.071	F3	C1	Cl5	110.663
Cl4	C1	Cl5	109.125	Cl6	C2	F7	109.735
Cl6	C2	F8	109.040	F7	C2	F8	111.025

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

using model chemistry: PBEPBE/STO-3G

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	0.158
2	C	0.227
3	F	0.035
4	Cl	-0.129
5	Cl	-0.114
6	Cl	-0.184
7	F	0.006
8	F	0.001

	x	y	z	Total
	0.129	-1.385	-0.112	1.396
CHELPG
AIM
ESP

	x	y	z
x	5.715	1.261	-1.027
y	1.261	5.288	0.280
z	-1.027	0.280	3.311

<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/STO-3G

States and conformations

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