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	hartrees
Energy at 0K	-1197.050069
Energy at 298.15K
HF Energy	-1196.718374
Nuclear repulsion energy	375.002321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3039	0.06
2	A	1387	1334	4.05
3	A	1278	1230	8.16
4	A	1128	1086	68.07
5	A	1050	1010	200.04
6	A	825	794	95.81
7	A	454	437	0.82
8	A	309	297	1.17
9	A	165	158	0.36
10	A	77	74	0.62
11	B	3169	3049	6.37
12	B	1323	1273	5.82
13	B	1222	1176	22.01
14	B	1049	1010	27.78
15	B	816	785	93.38
16	B	430	414	10.97
17	B	383	369	7.52
18	B	332	319	9.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.226	0.730	0.398
C2	0.226	-0.730	0.398
H3	-1.316	0.822	0.354
H4	1.316	-0.822	0.354
F5	0.226	1.307	1.562
F6	-0.226	-1.307	1.562
Cl7	0.477	1.607	-0.988
Cl8	-0.477	-1.607	-0.988

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5282	1.0946	2.1887	1.3763	2.3464	1.7846	2.7285
C2	1.5282		2.1887	1.0946	2.3464	1.3763	2.7285	1.7846
H3	1.0946	2.1887		3.1038	2.0181	2.6800	2.3733	2.8998
H4	2.1887	1.0946	3.1038		2.6800	2.0181	2.8998	2.3733
F5	1.3763	2.3464	2.0181	2.6800		2.6533	2.5804	3.9360
F6	2.3464	1.3763	2.6800	2.0181	2.6533		3.9360	2.5804
Cl7	1.7846	2.7285	2.3733	2.8998	2.5804	3.9360		3.3524
Cl8	2.7285	1.7846	2.8998	2.3733	3.9360	2.5804	3.3524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.063	C1	C2	F6	107.659
C1	C2	Cl8	110.657	C2	C1	H3	112.063
C2	C1	F5	107.659	C2	C1	Cl7	110.657
H3	C1	F5	108.993	H3	C1	Cl7	108.652
H4	C2	F6	108.993	H4	C2	Cl8	108.652
F5	C1	Cl7	108.752	F6	C2	Cl8	108.752

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

using model chemistry: B2PLYP=FULLultrafine/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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