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	hartrees
Energy at 0K	-1197.530252
Energy at 298.15K	-1197.533653
HF Energy	-1197.530252
Nuclear repulsion energy	374.374106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3019	0.54
2	A	1384	1342	10.87
3	A	1267	1229	10.27
4	A	1123	1089	175.85
5	A	1063	1031	109.19
6	A	808	784	95.02
7	A	447	433	2.62
8	A	307	297	1.24
9	A	163	158	0.72
10	A	75	72	0.58
11	B	3124	3030	13.13
12	B	1321	1282	4.81
13	B	1203	1167	33.33
14	B	1085	1053	29.12
15	B	798	774	109.46
16	B	426	413	11.75
17	B	380	369	7.35
18	B	327	317	10.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.224	0.732	0.407
C2	0.224	-0.732	0.407
H3	-1.318	0.819	0.354
H4	1.318	-0.819	0.354
F5	0.224	1.302	1.564
F6	-0.224	-1.302	1.564
Cl7	0.473	1.616	-0.993
Cl8	-0.473	-1.616	-0.993

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5318	1.0990	2.1886	1.3646	2.3397	1.7960	2.7450
C2	1.5318		2.1886	1.0990	2.3397	1.3646	2.7450	1.7960
H3	1.0990	2.1886		3.1044	2.0187	2.6758	2.3778	2.9083
H4	2.1886	1.0990	3.1044		2.6758	2.0187	2.9083	2.3778
F5	1.3646	2.3397	2.0187	2.6758		2.6413	2.5878	3.9410
F6	2.3397	1.3646	2.6758	2.0187	2.6413		3.9410	2.5878
Cl7	1.7960	2.7450	2.3778	2.9083	2.5878	3.9410		3.3667
Cl8	2.7450	1.7960	2.9083	2.3778	3.9410	2.5878	3.3667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.532	C1	C2	F6	107.623
C1	C2	Cl8	110.907	C2	C1	H3	111.532
C2	C1	F5	107.623	C2	C1	Cl7	110.907
H3	C1	F5	109.582	H3	C1	Cl7	108.013
H4	C2	F6	109.582	H4	C2	Cl8	108.013
F5	C1	Cl7	109.160	F6	C2	Cl8	109.160

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

using model chemistry: B3LYP/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	0.183
2	C	0.183
3	H	0.075
4	H	0.075
5	F	-0.178
6	F	-0.178
7	Cl	-0.080
8	Cl	-0.080

	x	y	z	Total
	0.000	0.000	-0.153	0.153
CHELPG
AIM
ESP

	x	y	z
x	4.936	0.699	0.000
y	0.699	6.298	0.000
z	0.000	0.000	6.919

<r²>	249.182
(<r²>)^1/2	15.785