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	hartrees
Energy at 0K	-1196.884314
Energy at 298.15K	-1196.887598
HF Energy	-1196.884314
Nuclear repulsion energy	373.130432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3029	0.03
2	A	1316	1308	3.43
3	A	1214	1206	4.65
4	A	1074	1068	81.02
5	A	1009	1002	189.63
6	A	788	784	103.16
7	A	439	436	1.49
8	A	296	294	0.91
9	A	158	157	0.31
10	A	71	71	0.56
11	B	3059	3040	7.17
12	B	1257	1249	4.90
13	B	1163	1156	18.91
14	B	1006	1000	31.59
15	B	778	773	87.50
16	B	414	411	9.45
17	B	367	365	6.94
18	B	317	315	8.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.225	0.734	0.401
C2	0.225	-0.734	0.401
H3	-1.325	0.832	0.351
H4	1.325	-0.832	0.351
F5	0.225	1.316	1.572
F6	-0.225	-1.316	1.572
Cl7	0.484	1.609	-0.995
Cl8	-0.484	-1.609	-0.995

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5363	1.1048	2.2045	1.3831	2.3612	1.7933	2.7395
C2	1.5363		2.2045	1.1048	2.3612	1.3831	2.7395	1.7933
H3	1.1048	2.2045		3.1290	2.0315	2.7045	2.3847	2.9114
H4	2.2045	1.1048	3.1290		2.7045	2.0315	2.9114	2.3847
F5	1.3831	2.3612	2.0315	2.7045		2.6700	2.5965	3.9554
F6	2.3612	1.3831	2.7045	2.0315	2.6700		3.9554	2.5965
Cl7	1.7933	2.7395	2.3847	2.9114	2.5965	3.9554		3.3600
Cl8	2.7395	1.7933	2.9114	2.3847	3.9554	2.5965	3.3600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.134	C1	C2	F6	107.838
C1	C2	Cl8	110.486	C2	C1	H3	112.134
C2	C1	F5	107.838	C2	C1	Cl7	110.486
H3	C1	F5	108.968	H3	C1	Cl7	108.387
H4	C2	F6	108.968	H4	C2	Cl8	108.387
F5	C1	Cl7	108.973	F6	C2	Cl8	108.973

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.591
2	C	0.591
3	H	-0.146
4	H	-0.146
5	F	-0.390
6	F	-0.390
7	Cl	-0.055
8	Cl	-0.055

	x	y	z	Total
	0.000	0.000	-0.419	0.419
CHELPG
AIM
ESP

	x	y	z
x	7.378	0.746	0.000
y	0.746	9.296	0.000
z	0.000	0.000	9.362

<r²>	250.709
(<r²>)^1/2	15.834