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	hartrees
Energy at 0K	-1197.670176
Energy at 298.15K	-1197.673539
HF Energy	-1197.670176
Nuclear repulsion energy	376.081822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3007	0.07
2	A	1384	1336	4.38
3	A	1276	1232	7.06
4	A	1106	1068	133.32
5	A	1046	1010	142.92
6	A	806	778	105.10
7	A	445	430	1.94
8	A	300	290	1.07
9	A	156	150	0.35
10	A	73	71	0.60
11	B	3127	3018	6.88
12	B	1326	1280	4.88
13	B	1222	1179	23.44
14	B	1052	1016	32.12
15	B	795	767	94.63
16	B	425	411	10.37
17	B	376	363	6.53
18	B	317	306	10.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.222	0.731	0.401
C2	0.222	-0.731	0.401
H3	-1.304	0.831	0.345
H4	1.304	-0.831	0.345
F5	0.222	1.307	1.559
F6	-0.222	-1.307	1.559
Cl7	0.492	1.593	-0.987
Cl8	-0.492	-1.593	-0.987

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5286	1.0880	2.1848	1.3672	2.3441	1.7830	2.7206
C2	1.5286		2.1848	1.0880	2.3441	1.3672	2.7206	1.7830
H3	1.0880	2.1848		3.0928	2.0070	2.6859	2.3625	2.8830
H4	2.1848	1.0880	3.0928		2.6859	2.0070	2.8830	2.3625
F5	1.3672	2.3441	2.0070	2.6859		2.6514	2.5762	3.9244
F6	2.3441	1.3672	2.6859	2.0070	2.6514		3.9244	2.5762
Cl7	1.7830	2.7206	2.3625	2.8830	2.5762	3.9244		3.3342
Cl8	2.7206	1.7830	2.8830	2.3625	3.9244	2.5762	3.3342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.133	C1	C2	F6	107.963
C1	C2	Cl8	110.243	C2	C1	H3	112.133
C2	C1	F5	107.963	C2	C1	Cl7	110.243
H3	C1	F5	109.137	H3	C1	Cl7	108.308
H4	C2	F6	109.137	H4	C2	Cl8	108.308
F5	C1	Cl7	109.011	F6	C2	Cl8	109.011

All results from a given calculation for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.450
2	C	0.450
3	H	0.196
4	H	0.196
5	F	-0.395
6	F	-0.395
7	Cl	-0.252
8	Cl	-0.252

	x	y	z	Total
	0.000	0.000	-0.378	0.378
CHELPG
AIM
ESP

	x	y	z
x	7.237	0.714	0.000
y	0.714	9.023	0.000
z	0.000	0.000	9.037

<r²>	247.089
(<r²>)^1/2	15.719