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	hartrees
Energy at 0K	-1197.387313
Energy at 298.15K	-1197.390818
HF Energy	-1197.387313
Nuclear repulsion energy	377.747544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3122	0.53
2	A	1417	1417	11.87
3	A	1305	1305	8.28
4	A	1170	1170	220.77
5	A	1084	1084	42.31
6	A	841	841	83.35
7	A	463	463	2.09
8	A	314	314	1.15
9	A	164	164	0.48
10	A	78	78	0.66
11	B	3134	3134	11.93
12	B	1365	1365	6.02
13	B	1237	1237	29.24
14	B	1144	1144	22.25
15	B	833	833	104.25
16	B	443	443	11.43
17	B	393	393	6.36
18	B	334	334	9.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.214	0.736	0.398
C2	0.214	-0.736	0.398
H3	-1.299	0.834	0.317
H4	1.299	-0.834	0.317
F5	0.214	1.288	1.546
F6	-0.214	-1.288	1.546
Cl7	0.516	1.596	-0.977
Cl8	-0.516	-1.596	-0.977

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5325	1.0919	2.1813	1.3441	2.3265	1.7787	2.7238
C2	1.5325		2.1813	1.0919	2.3265	1.3441	2.7238	1.7787
H3	1.0919	2.1813		3.0864	2.0012	2.6805	2.3560	2.8621
H4	2.1813	1.0919	3.0864		2.6805	2.0012	2.8621	2.3560
F5	1.3441	2.3265	2.0012	2.6805		2.6108	2.5596	3.9007
F6	2.3265	1.3441	2.6805	2.0012	2.6108		3.9007	2.5596
Cl7	1.7787	2.7238	2.3560	2.8621	2.5596	3.9007		3.3553
Cl8	2.7238	1.7787	2.8621	2.3560	3.9007	2.5596	3.3553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.328	C1	C2	F6	107.770
C1	C2	Cl8	110.470	C2	C1	H3	111.328
C2	C1	F5	107.770	C2	C1	Cl7	110.470
H3	C1	F5	110.047	H3	C1	Cl7	107.910
H4	C2	F6	110.047	H4	C2	Cl8	107.910
F5	C1	Cl7	109.307	F6	C2	Cl8	109.307

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.070
2	C	0.070
3	H	0.181
4	H	0.181
5	F	-0.117
6	F	-0.117
7	Cl	-0.135
8	Cl	-0.135

	x	y	z	Total
	0.000	0.000	0.087	0.087
CHELPG
AIM
ESP

	x	y	z
x	5.838	0.742	0.000
y	0.742	7.291	0.000
z	0.000	0.000	7.435

<r²>	245.287
(<r²>)^1/2	15.662