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	hartrees
Energy at 0K	-1196.846480
Energy at 298.15K	-1196.849768
HF Energy	-1196.846480
Nuclear repulsion energy	373.534803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3025	3008	0.48
2	A	1327	1319	10.28
3	A	1216	1209	7.47
4	A	1088	1082	175.28
5	A	1033	1027	102.82
6	A	787	782	95.21
7	A	438	435	3.04
8	A	298	296	1.02
9	A	157	156	0.67
10	A	72	72	0.49
11	B	3036	3019	15.04
12	B	1268	1261	3.88
13	B	1155	1148	29.19
14	B	1052	1046	29.38
15	B	775	770	103.40
16	B	414	411	9.59
17	B	370	368	6.48
18	B	315	313	10.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.224	0.735	0.408
C2	0.224	-0.735	0.408
H3	-1.328	0.823	0.349
H4	1.328	-0.823	0.349
F5	0.224	1.307	1.572
F6	-0.224	-1.307	1.572
Cl7	0.478	1.609	-0.997
Cl8	-0.478	-1.609	-0.997

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5371	1.1087	2.1997	1.3718	2.3505	1.7973	2.7447
C2	1.5371		2.1997	1.1087	2.3505	1.3718	2.7447	1.7973
H3	1.1087	2.1997		3.1240	2.0341	2.6928	2.3853	2.9062
H4	2.1997	1.1087	3.1240		2.6928	2.0341	2.9062	2.3853
F5	1.3718	2.3505	2.0341	2.6928		2.6524	2.5986	3.9489
F6	2.3505	1.3718	2.6928	2.0341	2.6524		3.9489	2.5986
Cl7	1.7973	2.7447	2.3853	2.9062	2.5986	3.9489		3.3571
Cl8	2.7447	1.7973	2.9062	2.3853	3.9489	2.5986	3.3571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.462	C1	C2	F6	107.680
C1	C2	Cl8	110.559	C2	C1	H3	111.462
C2	C1	F5	107.680	C2	C1	Cl7	110.559
H3	C1	F5	109.719	H3	C1	Cl7	107.977
H4	C2	F6	109.719	H4	C2	Cl8	107.977
F5	C1	Cl7	109.431	F6	C2	Cl8	109.431

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

using model chemistry: PBEPBEultrafine/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	0.126
2	C	0.126
3	H	0.085
4	H	0.085
5	F	-0.145
6	F	-0.145
7	Cl	-0.067
8	Cl	-0.067

	x	y	z	Total
	0.000	0.000	-0.004	0.004
CHELPG
AIM
ESP

	x	y	z
x	5.094	0.694	0.000
y	0.694	6.553	0.000
z	0.000	0.000	7.168

<r²>	249.590
(<r²>)^1/2	15.798