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	hartrees
Energy at 0K	-1196.786391
Energy at 298.15K	-1196.789701
HF Energy	-1196.786391
Nuclear repulsion energy	373.615134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	2998	0.36
2	A	1355	1336	9.83
3	A	1256	1239	13.93
4	A	1105	1090	211.54
5	A	1046	1032	44.39
6	A	794	783	97.95
7	A	438	432	4.46
8	A	302	298	1.08
9	A	157	155	0.66
10	A	76	75	0.54
11	B	3052	3010	16.34
12	B	1304	1286	5.60
13	B	1193	1176	30.48
14	B	1080	1065	23.75
15	B	776	766	112.86
16	B	421	415	10.07
17	B	370	365	6.68
18	B	317	313	11.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.222	0.736	0.401
C2	0.222	-0.736	0.401
H3	-1.319	0.826	0.334
H4	1.319	-0.826	0.334
F5	0.222	1.292	1.570
F6	-0.222	-1.292	1.570
Cl7	0.491	1.620	-0.992
Cl8	-0.491	-1.620	-0.992

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5377	1.1020	2.1951	1.3683	2.3405	1.7982	2.7504
C2	1.5377		2.1951	1.1020	2.3405	1.3683	2.7504	1.7982
H3	1.1020	2.1951		3.1117	2.0298	2.6859	2.3803	2.9023
H4	2.1951	1.1020	3.1117		2.6859	2.0298	2.9023	2.3803
F5	1.3683	2.3405	2.0298	2.6859		2.6224	2.5968	3.9438
F6	2.3405	1.3683	2.6859	2.0298	2.6224		3.9438	2.5968
Cl7	1.7982	2.7504	2.3803	2.9023	2.5968	3.9438		3.3854
Cl8	2.7504	1.7982	2.9023	2.3803	3.9438	2.5968	3.3854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.453	C1	C2	F6	107.159
C1	C2	Cl8	110.832	C2	C1	H3	111.453
C2	C1	F5	107.159	C2	C1	Cl7	110.832
H3	C1	F5	110.047	H3	C1	Cl7	107.902
H4	C2	F6	110.047	H4	C2	Cl8	107.902
F5	C1	Cl7	109.443	F6	C2	Cl8	109.443

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

using model chemistry: PBEPBEultrafine/6-31G**

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	0.053
2	C	0.053
3	H	0.182
4	H	0.182
5	F	-0.223
6	F	-0.223
7	Cl	-0.012
8	Cl	-0.012

	x	y	z	Total
	0.000	0.000	0.203	0.203
CHELPG
AIM
ESP

	x	y	z
x	5.165	0.808	0.000
y	0.808	6.752	0.000
z	0.000	0.000	7.192

<r²>	249.966
(<r²>)^1/2	15.810