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	hartrees
Energy at 0K	-1197.570539
Energy at 298.15K	-1197.573887
HF Energy	-1197.570539
Nuclear repulsion energy	374.639267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3029	0.06
2	A	1371	1327	3.79
3	A	1262	1220	7.19
4	A	1109	1073	87.41
5	A	1038	1004	189.29
6	A	806	780	102.99
7	A	445	430	1.44
8	A	297	287	1.01
9	A	157	152	0.37
10	A	73	71	0.64
11	B	3142	3039	6.89
12	B	1307	1264	5.13
13	B	1206	1167	22.83
14	B	1038	1004	32.56
15	B	795	769	94.81
16	B	421	407	10.33
17	B	373	360	7.08
18	B	320	309	11.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.226	0.731	0.400
C2	0.226	-0.731	0.400
H3	-1.315	0.833	0.350
H4	1.315	-0.833	0.350
F5	0.226	1.310	1.565
F6	-0.226	-1.310	1.565
Cl7	0.488	1.601	-0.990
Cl8	-0.488	-1.601	-0.990

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5311	1.0947	2.1964	1.3767	2.3505	1.7888	2.7283
C2	1.5311		2.1964	1.0947	2.3505	1.3767	2.7283	1.7888
H3	1.0947	2.1964		3.1129	2.0191	2.6935	2.3742	2.8993
H4	2.1964	1.0947	3.1129		2.6935	2.0191	2.8993	2.3742
F5	1.3767	2.3505	2.0191	2.6935		2.6591	2.5849	3.9389
F6	2.3505	1.3767	2.6935	2.0191	2.6591		3.9389	2.5849
Cl7	1.7888	2.7283	2.3742	2.8993	2.5849	3.9389		3.3480
Cl8	2.7283	1.7888	2.8993	2.3742	3.9389	2.5849	3.3480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.474	C1	C2	F6	107.748
C1	C2	Cl8	110.292	C2	C1	H3	112.474
C2	C1	F5	107.748	C2	C1	Cl7	110.292
H3	C1	F5	109.034	H3	C1	Cl7	108.437
H4	C2	F6	109.034	H4	C2	Cl8	108.437
F5	C1	Cl7	108.790	F6	C2	Cl8	108.790

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.594
2	C	0.594
3	H	-0.082
4	H	-0.082
5	F	-0.427
6	F	-0.427
7	Cl	-0.085
8	Cl	-0.085

	x	y	z	Total
	0.000	0.000	-0.416	0.416
CHELPG
AIM
ESP

	x	y	z
x	7.122	0.737	0.000
y	0.737	8.940	0.000
z	0.000	0.000	9.019

<r²>	248.780
(<r²>)^1/2	15.773