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	hartrees
Energy at 0K	-1755.528831
Energy at 298.15K	-1755.530380
HF Energy	-1755.528831
Nuclear repulsion energy	694.259291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1155	1145	64.72
2	A	1142	1132	232.74
3	A	1083	1073	184.72
4	A	981	972	88.96
5	A	836	828	191.36
6	A	756	750	347.37
7	A	632	626	13.12
8	A	513	508	2.86
9	A	437	433	2.68
10	A	416	412	0.20
11	A	377	374	0.55
12	A	340	336	0.06
13	A	303	300	0.91
14	A	280	277	0.15
15	A	233	231	0.08
16	A	192	191	1.04
17	A	158	157	0.78
18	A	66	65	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.580	0.150	0.313
C2	-0.729	-0.535	-0.231
F3	0.476	0.251	1.657
Cl4	1.988	-0.888	-0.076
Cl5	0.787	1.777	-0.390
Cl6	-2.187	0.394	0.232
F7	-0.668	-0.645	-1.570
F8	-0.818	-1.772	0.300

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5747	1.3518	1.7916	1.7844	2.7796	2.3955	2.3767
C2	1.5747		2.3736	2.7441	2.7694	1.7899	1.3454	1.3487
F3	1.3518	2.3736		2.5664	2.5724	3.0236	3.5395	2.7579
Cl4	1.7916	2.7441	2.5664		2.9397	4.3783	3.0573	2.9658
Cl5	1.7844	2.7694	2.5724	2.9397		3.3391	3.0620	3.9555
Cl6	2.7796	1.7899	3.0236	4.3783	3.3391		2.5762	2.5627
F7	2.3955	1.3454	3.5395	3.0573	3.0620	2.5762		2.1890
F8	2.3767	1.3487	2.7579	2.9658	3.9555	2.5627	2.1890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.242	C1	C2	F7	109.991
C1	C2	F8	108.529	C2	C1	F3	108.158
C2	C1	Cl4	109.036	C2	C1	Cl5	110.908
F3	C1	Cl4	108.655	F3	C1	Cl5	109.440
Cl4	C1	Cl5	110.581	Cl6	C2	F7	109.691
Cl6	C2	F8	108.653	F7	C2	F8	108.677

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

using model chemistry: PBEPBE/6-311G**

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	-0.079
2	C	0.318
3	F	-0.119
4	Cl	0.060
5	Cl	0.067
6	Cl	0.013
7	F	-0.127
8	F	-0.133

	x	y	z	Total
	0.092	0.207	-0.171	0.284
CHELPG
AIM
ESP

	x	y	z
x	9.799	-1.659	-0.891
y	-1.659	8.955	-0.285
z	-0.891	-0.285	5.945

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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