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	hartrees
Energy at 0K	-1197.608626
Energy at 298.15K	-1197.612046
HF Energy	-1197.608626
Nuclear repulsion energy	374.787862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3028	0.55
2	A	1412	1365	8.58
3	A	1315	1270	12.86
4	A	1114	1077	166.80
5	A	1062	1026	118.06
6	A	814	786	115.10
7	A	448	433	3.19
8	A	312	302	1.60
9	A	165	159	0.77
10	A	76	74	0.64
11	B	3146	3040	15.49
12	B	1362	1316	9.92
13	B	1246	1204	37.05
14	B	1074	1038	28.49
15	B	799	772	120.14
16	B	430	416	12.61
17	B	384	371	7.90
18	B	327	316	10.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.224	0.731	0.404
C2	0.224	-0.731	0.404
H3	-1.308	0.820	0.359
H4	1.308	-0.820	0.359
F5	0.224	1.298	1.560
F6	-0.224	-1.298	1.560
Cl7	0.468	1.622	-0.990
Cl8	-0.468	-1.622	-0.990

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5299	1.0886	2.1813	1.3634	2.3356	1.7929	2.7457
C2	1.5299		2.1813	1.0886	2.3356	1.3634	2.7457	1.7929
H3	1.0886	2.1813		3.0883	2.0046	2.6653	2.3703	2.9137
H4	2.1813	1.0886	3.0883		2.6653	2.0046	2.9137	2.3703
F5	1.3634	2.3356	2.0046	2.6653		2.6346	2.5816	3.9378
F6	2.3356	1.3634	2.6653	2.0046	2.6346		3.9378	2.5816
Cl7	1.7929	2.7457	2.3703	2.9137	2.5816	3.9378		3.3762
Cl8	2.7457	1.7929	2.9137	2.3703	3.9378	2.5816	3.3762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.712	C1	C2	F6	107.518
C1	C2	Cl8	111.204	C2	C1	H3	111.712
C2	C1	F5	107.518	C2	C1	Cl7	111.204
H3	C1	F5	109.165	H3	C1	Cl7	108.195
H4	C2	F6	109.165	H4	C2	Cl8	108.195
F5	C1	Cl7	109.001	F6	C2	Cl8	109.001

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

using model chemistry: B3LYPultrafine/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	-0.024
2	C	-0.024
3	H	0.271
4	H	0.271
5	F	-0.206
6	F	-0.206
7	Cl	-0.040
8	Cl	-0.040

	x	y	z	Total
	0.000	0.000	-0.250	0.250
CHELPG
AIM
ESP

	x	y	z
x	4.985	0.807	0.000
y	0.807	6.607	0.000
z	0.000	0.000	7.227

<r²>	249.837
(<r²>)^1/2	15.806