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	hartrees
Energy at 0K	-1196.980939
Energy at 298.15K	-1196.984231
HF Energy	-1196.980939
Nuclear repulsion energy	375.128223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3029	2993	0.11
2	A	1328	1312	4.13
3	A	1231	1216	5.52
4	A	1073	1060	127.49
5	A	1018	1006	137.85
6	A	792	782	101.54
7	A	441	435	1.94
8	A	300	296	1.02
9	A	158	156	0.40
10	A	71	70	0.51
11	B	3043	3006	10.22
12	B	1279	1263	4.34
13	B	1180	1165	21.84
14	B	1023	1010	31.15
15	B	782	773	87.54
16	B	418	413	9.41
17	B	371	367	6.68
18	B	315	311	9.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.243	0.720	0.429
C2	0.243	-0.720	0.429
H3	-1.325	0.787	0.437
H4	1.325	-0.787	0.437
F5	0.243	1.333	1.553
F6	-0.243	-1.333	1.553
Cl7	0.352	1.620	-0.999
Cl8	-0.352	-1.620	-0.999

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5188	1.0846	2.1747	1.3694	2.3399	1.7903	2.7433
C2	1.5188		2.1747	1.0846	2.3399	1.3694	2.7433	1.7903
H3	1.0846	2.1747		3.0829	2.0008	2.6292	2.3597	2.9672
H4	2.1747	1.0846	3.0829		2.6292	2.0008	2.9672	2.3597
F5	1.3694	2.3399	2.0008	2.6292		2.7091	2.5711	3.9481
F6	2.3399	1.3694	2.6292	2.0008	2.7091		3.9481	2.5711
Cl7	1.7903	2.7433	2.3597	2.9672	2.5711	3.9481		3.3153
Cl8	2.7433	1.7903	2.9672	2.3597	3.9481	2.5711	3.3153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.222	C1	C2	F6	108.110
C1	C2	Cl8	111.738	C2	C1	H3	112.222
C2	C1	F5	108.110	C2	C1	Cl7	111.738
H3	C1	F5	108.681	H3	C1	Cl7	107.789
H4	C2	F6	108.681	H4	C2	Cl8	107.789
F5	C1	Cl7	108.189	F6	C2	Cl8	108.189

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.126
2	C	0.126
3	H	0.111
4	H	0.111
5	F	-0.145
6	F	-0.145
7	Cl	-0.093
8	Cl	-0.093

	x	y	z	Total
	0.000	0.000	-0.406	0.406
CHELPG
AIM
ESP

	x	y	z
x	6.378	0.739	0.000
y	0.739	8.107	0.000
z	0.000	0.000	8.385

<r²>	247.996
(<r²>)^1/2	15.748