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	hartrees
Energy at 0K	-1196.984830
Energy at 298.15K	-1196.988123
HF Energy	-1196.984830
Nuclear repulsion energy	374.565332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3028	2994	0.04
2	A	1326	1311	4.07
3	A	1227	1214	4.63
4	A	1070	1058	122.63
5	A	1015	1004	146.17
6	A	788	779	104.34
7	A	439	434	1.96
8	A	299	295	0.97
9	A	157	155	0.30
10	A	71	70	0.52
11	B	3041	3007	7.65
12	B	1276	1262	4.44
13	B	1177	1164	19.56
14	B	1018	1007	30.78
15	B	778	769	86.61
16	B	417	412	9.13
17	B	370	366	6.45
18	B	313	309	8.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.222	0.734	0.402
C2	0.222	-0.734	0.402
H3	-1.314	0.829	0.345
H4	1.314	-0.829	0.345
F5	0.222	1.313	1.566
F6	-0.222	-1.313	1.566
Cl7	0.488	1.600	-0.991
Cl8	-0.488	-1.600	-0.991

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5338	1.0975	2.1923	1.3742	2.3549	1.7874	2.7315
C2	1.5338		2.1923	1.0975	2.3549	1.3742	2.7315	1.7874
H3	1.0975	2.1923		3.1074	2.0207	2.6966	2.3721	2.8936
H4	2.1923	1.0975	3.1074		2.6966	2.0207	2.8936	2.3721
F5	1.3742	2.3549	2.0207	2.6966		2.6625	2.5877	3.9410
F6	2.3549	1.3742	2.6966	2.0207	2.6625		3.9410	2.5877
Cl7	1.7874	2.7315	2.3721	2.8936	2.5877	3.9410		3.3462
Cl8	2.7315	1.7874	2.8936	2.3721	3.9410	2.5877	3.3462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.779	C1	C2	F6	108.031
C1	C2	Cl8	110.429	C2	C1	H3	111.779
C2	C1	F5	108.031	C2	C1	Cl7	110.429
H3	C1	F5	109.163	H3	C1	Cl7	108.238
H4	C2	F6	109.163	H4	C2	Cl8	108.238
F5	C1	Cl7	109.165	F6	C2	Cl8	109.165

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

using model chemistry: PBEPBEultrafine/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	0.298
2	C	0.298
3	H	0.248
4	H	0.248
5	F	-0.361
6	F	-0.361
7	Cl	-0.186
8	Cl	-0.186

	x	y	z	Total
	0.000	0.000	-0.393	0.393
CHELPG
AIM
ESP

	x	y	z
x	7.526	0.722	0.000
y	0.722	9.410	0.000
z	0.000	0.000	9.411

<r²>	249.006
(<r²>)^1/2	15.780