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	hartrees
Energy at 0K	-1196.922999
Energy at 298.15K	-1196.926312
HF Energy	-1196.922999
Nuclear repulsion energy	373.841327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3015	0.49
2	A	1358	1344	7.46
3	A	1265	1252	10.49
4	A	1080	1069	152.97
5	A	1033	1022	125.15
6	A	791	783	115.96
7	A	439	434	3.77
8	A	304	300	1.35
9	A	160	159	0.73
10	A	74	74	0.54
11	B	3059	3027	17.75
12	B	1310	1296	8.62
13	B	1199	1187	33.00
14	B	1039	1028	29.44
15	B	774	766	113.53
16	B	419	414	10.49
17	B	373	370	7.24
18	B	316	312	10.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.224	0.734	0.404
C2	0.224	-0.734	0.404
H3	-1.318	0.824	0.354
H4	1.318	-0.824	0.354
F5	0.224	1.304	1.568
F6	-0.224	-1.304	1.568
Cl7	0.476	1.616	-0.994
Cl8	-0.476	-1.616	-0.994

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5343	1.0987	2.1923	1.3710	2.3464	1.7951	2.7456
C2	1.5343		2.1923	1.0987	2.3464	1.3710	2.7456	1.7951
H3	1.0987	2.1923		3.1084	2.0201	2.6832	2.3789	2.9116
H4	2.1923	1.0987	3.1084		2.6832	2.0201	2.9116	2.3789
F5	1.3710	2.3464	2.0201	2.6832		2.6452	2.5933	3.9466
F6	2.3464	1.3710	2.6832	2.0201	2.6452		3.9466	2.5933
Cl7	1.7951	2.7456	2.3789	2.9116	2.5933	3.9466		3.3688
Cl8	2.7456	1.7951	2.9116	2.3789	3.9466	2.5933	3.3688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.668	C1	C2	F6	107.594
C1	C2	Cl8	110.869	C2	C1	H3	111.668
C2	C1	F5	107.594	C2	C1	Cl7	110.869
H3	C1	F5	109.262	H3	C1	Cl7	108.162
H4	C2	F6	109.262	H4	C2	Cl8	108.162
F5	C1	Cl7	109.256	F6	C2	Cl8	109.256

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.078
2	C	-0.078
3	H	0.275
4	H	0.275
5	F	-0.171
6	F	-0.171
7	Cl	-0.026
8	Cl	-0.026

	x	y	z	Total
	0.000	0.000	-0.110	0.110
CHELPG
AIM
ESP

	x	y	z
x	5.155	0.811	0.000
y	0.811	6.887	0.000
z	0.000	0.000	7.503

<r²>	250.351
(<r²>)^1/2	15.822