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	hartrees
Energy at 0K	-1197.042284
Energy at 298.15K	-1197.045731
HF Energy	-1196.718345
Nuclear repulsion energy	374.861454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3157	0.06
2	A	1386	1386	3.96
3	A	1278	1278	8.34
4	A	1127	1127	67.22
5	A	1049	1049	200.46
6	A	825	825	96.31
7	A	454	454	0.81
8	A	309	309	1.17
9	A	165	165	0.36
10	A	77	77	0.62
11	B	3168	3168	6.38
12	B	1322	1322	5.92
13	B	1222	1222	21.95
14	B	1048	1048	27.89
15	B	816	816	93.46
16	B	429	429	10.95
17	B	383	383	7.67
18	B	332	332	9.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.227	0.730	0.399
C2	0.227	-0.730	0.399
H3	-1.317	0.822	0.357
H4	1.317	-0.822	0.357
F5	0.227	1.308	1.563
F6	-0.227	-1.308	1.563
Cl7	0.474	1.608	-0.989
Cl8	-0.474	-1.608	-0.989

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5288	1.0949	2.1895	1.3767	2.3471	1.7853	2.7301
C2	1.5288		2.1895	1.0949	2.3471	1.3767	2.7301	1.7853
H3	1.0949	2.1895		3.1050	2.0186	2.6796	2.3738	2.9032
H4	2.1895	1.0949	3.1050		2.6796	2.0186	2.9032	2.3738
F5	1.3767	2.3471	2.0186	2.6796		2.6551	2.5812	3.9379
F6	2.3471	1.3767	2.6796	2.0186	2.6551		3.9379	2.5812
Cl7	1.7853	2.7301	2.3738	2.9032	2.5812	3.9379		3.3530
Cl8	2.7301	1.7853	2.9032	2.3738	3.9379	2.5812	3.3530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.074	C1	C2	F6	107.647
C1	C2	Cl8	110.692	C2	C1	H3	112.074
C2	C1	F5	107.647	C2	C1	Cl7	110.692
H3	C1	F5	108.982	H3	C1	Cl7	108.631
H4	C2	F6	108.982	H4	C2	Cl8	108.631
F5	C1	Cl7	108.747	F6	C2	Cl8	108.747

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

using model chemistry: B2PLYP/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	0.646
2	C	0.646
3	H	-0.133
4	H	-0.133
5	F	-0.460
6	F	-0.460
7	Cl	-0.053
8	Cl	-0.053

	x	y	z	Total
	0.000	0.000	-0.561	0.561
CHELPG
AIM
ESP

	x	y	z
x	7.016	0.715	0.000
y	0.715	8.750	0.000
z	0.000	0.000	8.870

<r²>	249.092
(<r²>)^1/2	15.783