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	hartrees
Energy at 0K	-1197.528282
Energy at 298.15K	-1197.531789
HF Energy	-1197.528282
Nuclear repulsion energy	376.431073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3002	0.12
2	A	1419	1355	9.64
3	A	1308	1249	8.56
4	A	1140	1089	211.34
5	A	1073	1025	93.37
6	A	838	800	98.45
7	A	463	442	1.77
8	A	316	301	1.42
9	A	167	160	0.72
10	A	74	70	0.69
11	B	3155	3013	8.79
12	B	1363	1302	5.47
13	B	1246	1190	28.32
14	B	1105	1055	32.88
15	B	832	795	103.23
16	B	441	421	14.37
17	B	395	377	8.48
18	B	335	320	11.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.219	0.733	0.405
C2	0.219	-0.733	0.405
H3	-1.301	0.828	0.343
H4	1.301	-0.828	0.343
F5	0.219	1.303	1.553
F6	-0.219	-1.303	1.553
Cl7	0.493	1.599	-0.985
Cl8	-0.493	-1.599	-0.985

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5306	1.0887	2.1798	1.3542	2.3377	1.7854	2.7291
C2	1.5306		2.1798	1.0887	2.3377	1.3542	2.7291	1.7854
H3	1.0887	2.1798		3.0848	1.9999	2.6787	2.3624	2.8823
H4	2.1798	1.0887	3.0848		2.6787	1.9999	2.8823	2.3624
F5	1.3542	2.3377	1.9999	2.6787		2.6421	2.5699	3.9205
F6	2.3377	1.3542	2.6787	1.9999	2.6421		3.9205	2.5699
Cl7	1.7854	2.7291	2.3624	2.8823	2.5699	3.9205		3.3473
Cl8	2.7291	1.7854	2.8823	2.3624	3.9205	2.5699	3.3473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.537	C1	C2	F6	108.104
C1	C2	Cl8	110.541	C2	C1	H3	111.537
C2	C1	F5	108.104	C2	C1	Cl7	110.541
H3	C1	F5	109.419	H3	C1	Cl7	108.103
H4	C2	F6	109.419	H4	C2	Cl8	108.103
F5	C1	Cl7	109.108	F6	C2	Cl8	109.108

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

using model chemistry: wB97X-D/TZVP

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	0.044
2	C	0.044
3	H	0.180
4	H	0.180
5	F	-0.166
6	F	-0.166
7	Cl	-0.058
8	Cl	-0.058

	x	y	z	Total
	0.000	0.000	-0.424	0.424
CHELPG
AIM
ESP

	x	y	z
x	5.586	0.752	0.000
y	0.752	6.888	0.000
z	0.000	0.000	7.507

<r²>	247.265
(<r²>)^1/2	15.725