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	hartrees
Energy at 0K	-1196.907439
Energy at 298.15K	-1196.910921
HF Energy	-1196.624439
Nuclear repulsion energy	376.125365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3015	0.79
2	A	1435	1362	7.94
3	A	1340	1272	25.18
4	A	1152	1093	147.21
5	A	1099	1044	101.79
6	A	846	803	93.16
7	A	459	436	2.27
8	A	316	300	1.29
9	A	165	156	0.72
10	A	81	77	0.64
11	B	3188	3026	14.49
12	B	1379	1309	8.23
13	B	1272	1207	33.62
14	B	1116	1059	22.06
15	B	830	788	116.09
16	B	437	415	12.06
17	B	389	369	8.21
18	B	338	320	11.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.227	0.729	0.395
C2	0.227	-0.729	0.395
H3	-1.313	0.807	0.353
H4	1.313	-0.807	0.353
F5	0.227	1.282	1.558
F6	-0.227	-1.282	1.558
Cl7	0.459	1.622	-0.985
Cl8	-0.459	-1.622	-0.985

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5264	1.0895	2.1751	1.3654	2.3228	1.7806	2.7351
C2	1.5264		2.1751	1.0895	2.3228	1.3654	2.7351	1.7806
H3	1.0895	2.1751		3.0821	2.0117	2.6450	2.3644	2.9011
H4	2.1751	1.0895	3.0821		2.6450	2.0117	2.9011	2.3644
F5	1.3654	2.3228	2.0117	2.6450		2.6036	2.5754	3.9198
F6	2.3228	1.3654	2.6450	2.0117	2.6036		3.9198	2.5754
Cl7	1.7806	2.7351	2.3644	2.9011	2.5754	3.9198		3.3708
Cl8	2.7351	1.7806	2.9011	2.3644	3.9198	2.5754	3.3708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.407	C1	C2	F6	106.750
C1	C2	Cl8	111.370	C2	C1	H3	111.407
C2	C1	F5	106.750	C2	C1	Cl7	111.370
H3	C1	F5	109.554	H3	C1	Cl7	108.530
H4	C2	F6	109.554	H4	C2	Cl8	108.530
F5	C1	Cl7	109.192	F6	C2	Cl8	109.192

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

using model chemistry: B2PLYP/6-31G*

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	0.216
4	H	0.216
5	F	-0.275
6	F	-0.275
7	Cl	-0.019
8	Cl	-0.019

	x	y	z	Total
	0.000	0.000	-0.152	0.152
CHELPG
AIM
ESP

	x	y	z
x	4.916	0.760	0.000
y	0.760	6.318	0.000
z	0.000	0.000	6.811

<r²>	247.541
(<r²>)^1/2	15.733