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	hartrees
Energy at 0K	-1756.181908
Energy at 298.15K	-1756.183377
HF Energy	-1756.181908
Nuclear repulsion energy	687.767916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1229	1172	42.77
2	A	1195	1140	163.37
3	A	1119	1067	150.37
4	A	1031	983	85.93
5	A	855	816	170.50
6	A	773	737	283.15
7	A	615	587	13.96
8	A	504	481	7.01
9	A	434	414	3.33
10	A	411	392	0.81
11	A	370	353	1.17
12	A	330	315	1.12
13	A	297	284	0.66
14	A	273	260	0.40
15	A	228	217	0.37
16	A	186	177	2.26
17	A	149	142	1.53
18	A	66	63	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.557	0.151	0.312
C2	-0.694	-0.539	-0.245
F3	0.420	0.235	1.684
Cl4	2.026	-0.862	-0.060
Cl5	0.738	1.825	-0.370
Cl6	-2.216	0.330	0.240
F7	-0.617	-0.594	-1.615
F8	-0.748	-1.824	0.245

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5338	1.3814	1.8235	1.8164	2.7798	2.3770	2.3682
C2	1.5338		2.3582	2.7459	2.7672	1.8182	1.3737	1.3760
F3	1.3814	2.3582		2.6126	2.6170	3.0072	3.5566	2.7698
Cl4	1.8235	2.7459	2.6126		2.9964	4.4169	3.0790	2.9519
Cl5	1.8164	2.7672	2.6170	2.9964		3.3671	3.0403	3.9877
Cl6	2.7798	1.8182	3.0072	4.4169	3.3671		2.6177	2.6061
F7	2.3770	1.3737	3.5566	3.0790	3.0403	2.6177		2.2339
F8	2.3682	1.3760	2.7698	2.9519	3.9877	2.6061	2.2339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.772	C1	C2	F7	109.555
C1	C2	F8	108.834	C2	C1	F3	107.872
C2	C1	Cl4	109.448	C2	C1	Cl5	111.099
F3	C1	Cl4	108.428	F3	C1	Cl5	109.089
Cl4	C1	Cl5	110.818	Cl6	C2	F7	109.399
Cl6	C2	F8	108.558	F7	C2	F8	108.664

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

using model chemistry: B1B95/6-31G

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	-0.201
2	C	0.344
3	F	-0.231
4	Cl	0.189
5	Cl	0.193
6	Cl	0.181
7	F	-0.237
8	F	-0.238

	x	y	z	Total
	0.115	0.479	-0.224	0.541
CHELPG
AIM
ESP

	x	y	z
x	8.644	-1.779	-0.984
y	-1.779	7.968	-0.373
z	-0.984	-0.373	5.183

<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: B1B95/6-31G

States and conformations

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