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	hartrees
Energy at 0K	-1183.127986
Energy at 298.15K	-1183.130979
HF Energy	-1183.127986
Nuclear repulsion energy	364.823222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	2944	0.48
2	A	1464	1291	16.54
3	A	1332	1175	24.90
4	A	1259	1110	107.56
5	A	1061	936	3.77
6	A	853	753	48.74
7	A	462	407	6.23
8	A	271	239	0.12
9	A	141	124	0.68
10	A	54	48	1.35
11	B	3343	2949	0.16
12	B	1416	1249	10.73
13	B	1262	1113	25.71
14	B	1259	1111	7.79
15	B	851	750	73.26
16	B	441	389	11.69
17	B	380	335	5.57
18	B	304	268	11.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.193	0.775	0.423
C2	0.193	-0.775	0.423
H3	-1.287	0.905	0.232
H4	1.287	-0.905	0.232
F5	0.193	1.354	1.607
F6	-0.193	-1.354	1.607
Cl7	0.671	1.582	-1.014
Cl8	-0.671	-1.582	-1.014

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5978	1.1179	2.2470	1.3735	2.4362	1.8606	2.8016
C2	1.5978		2.2470	1.1179	2.4362	1.3735	2.8016	1.8606
H3	1.1179	2.2470		3.1464	2.0695	2.8615	2.4174	2.8491
H4	2.2470	1.1179	3.1464		2.8615	2.0695	2.8491	2.4174
F5	1.3735	2.4362	2.0695	2.8615		2.7350	2.6743	4.0294
F6	2.4362	1.3735	2.8615	2.0695	2.7350		4.0294	2.6743
Cl7	1.8606	2.8016	2.4174	2.8491	2.6743	4.0294		3.4363
Cl8	2.8016	1.8606	2.8491	2.4174	4.0294	2.6743	3.4363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.425	C1	C2	F6	109.926
C1	C2	Cl8	107.971	C2	C1	H3	110.425
C2	C1	F5	109.926	C2	C1	Cl7	107.971
H3	C1	F5	111.919	H3	C1	Cl7	105.798
H4	C2	F6	111.919	H4	C2	Cl8	105.798
F5	C1	Cl7	110.661	F6	C2	Cl8	110.661

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

using model chemistry: PBE1PBE/STO-3G

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	0.080
2	C	0.080
3	H	0.127
4	H	0.127
5	F	-0.047
6	F	-0.047
7	Cl	-0.161
8	Cl	-0.161

	x	y	z	Total
	0.000	0.000	2.339	2.339
CHELPG
AIM
ESP

	x	y	z
x	2.359	0.810	0.000
y	0.810	2.963	0.000
z	0.000	0.000	4.364

<r²>	258.281
(<r²>)^1/2	16.071