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	hartrees
Energy at 0K	-1197.553482
Energy at 298.15K
HF Energy	-1197.553482
Nuclear repulsion energy	374.203018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3058	3058	0.06	140.61	0.16	0.28
2	A	1351	1351	4.06	3.63	0.63	0.77
3	A	1251	1251	6.27	1.64	0.16	0.27
4	A	1067	1067	139.59	3.24	0.67	0.80
5	A	1012	1012	133.25	3.71	0.07	0.13
6	A	778	778	117.45	10.73	0.05	0.09
7	A	435	435	3.18	10.73	0.10	0.18
8	A	304	304	1.08	1.02	0.35	0.52
9	A	164	164	0.33	0.58	0.52	0.68
10	A	73	73	0.49	0.28	0.70	0.82
11	B	3071	3071	9.98	4.06	0.75	0.86
12	B	1304	1304	4.34	3.14	0.75	0.86
13	B	1200	1200	22.92	1.16	0.75	0.86
14	B	1016	1016	33.58	3.91	0.75	0.86
15	B	764	764	93.73	4.06	0.75	0.86
16	B	421	421	10.10	0.71	0.75	0.86
17	B	372	372	6.94	1.15	0.75	0.86
18	B	317	317	7.90	1.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.220	0.736	0.404
C2	0.220	-0.736	0.404
H3	-1.306	0.835	0.343
H4	1.306	-0.835	0.343
F5	0.220	1.316	1.567
F6	-0.220	-1.316	1.567
Cl7	0.497	1.601	-0.992
Cl8	-0.497	-1.601	-0.992

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5367	1.0919	2.1913	1.3716	2.3584	1.7919	2.7362
C2	1.5367		2.1913	1.0919	2.3584	1.3716	2.7362	1.7919
H3	1.0919	2.1913		3.1003	2.0140	2.7026	2.3704	2.8932
H4	2.1913	1.0919	3.1003		2.7026	2.0140	2.8932	2.3704
F5	1.3716	2.3584	2.0140	2.7026		2.6680	2.5893	3.9455
F6	2.3584	1.3716	2.7026	2.0140	2.6680		3.9455	2.5893
Cl7	1.7919	2.7362	2.3704	2.8932	2.5893	3.9455		3.3525
Cl8	2.7362	1.7919	2.8932	2.3704	3.9455	2.5893	3.3525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.832	C1	C2	F6	108.236
C1	C2	Cl8	110.340	C2	C1	H3	111.832
C2	C1	F5	108.236	C2	C1	Cl7	110.340
H3	C1	F5	109.151	H3	C1	Cl7	108.098
H4	C2	F6	109.151	H4	C2	Cl8	108.098
F5	C1	Cl7	109.147	F6	C2	Cl8	109.147

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

using model chemistry: B97D3/daug-cc-pVTZ

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	1.456
2	C	1.456
3	H	0.315
4	H	0.315
5	F	-0.779
6	F	-0.779
7	Cl	-0.991
8	Cl	-0.991

	x	y	z	Total
	0.000	0.000	-0.337	0.337
CHELPG
AIM
ESP

	x	y	z
x	7.500	0.723	0.000
y	0.723	9.339	0.000
z	0.000	0.000	9.337

<r²>	249.404
(<r²>)^1/2	15.793