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	hartrees
Energy at 0K	-1197.050077
Energy at 298.15K	-1197.053525
HF Energy	-1196.718379
Nuclear repulsion energy	374.996651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3038	0.06
2	A	1387	1334	4.04
3	A	1278	1229	8.21
4	A	1128	1085	68.03
5	A	1050	1010	199.98
6	A	825	794	95.85
7	A	454	437	0.82
8	A	309	297	1.17
9	A	165	159	0.36
10	A	77	74	0.62
11	B	3169	3048	6.39
12	B	1323	1272	5.84
13	B	1222	1176	21.97
14	B	1049	1009	27.81
15	B	816	785	93.33
16	B	430	414	11.00
17	B	383	369	7.60
18	B	332	319	9.84

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	0.355
H4	1.316	-0.822	0.355
F5	0.226	1.308	1.562
F6	-0.226	-1.308	1.562
Cl7	0.476	1.607	-0.988
Cl8	-0.476	-1.607	-0.988

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5282	1.0946	2.1887	1.3763	2.3466	1.7847	2.7285
C2	1.5282		2.1887	1.0946	2.3466	1.3763	2.7285	1.7847
H3	1.0946	2.1887		3.1039	2.0182	2.6799	2.3732	2.9002
H4	2.1887	1.0946	3.1039		2.6799	2.0182	2.9002	2.3732
F5	1.3763	2.3466	2.0182	2.6799		2.6541	2.5804	3.9362
F6	2.3466	1.3763	2.6799	2.0182	2.6541		3.9362	2.5804
Cl7	1.7847	2.7285	2.3732	2.9002	2.5804	3.9362		3.3517
Cl8	2.7285	1.7847	2.9002	2.3732	3.9362	2.5804	3.3517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.066	C1	C2	F6	107.668
C1	C2	Cl8	110.656	C2	C1	H3	112.066
C2	C1	F5	107.668	C2	C1	Cl7	110.656
H3	C1	F5	108.996	H3	C1	Cl7	108.640
H4	C2	F6	108.996	H4	C2	Cl8	108.640
F5	C1	Cl7	108.749	F6	C2	Cl8	108.749

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

using model chemistry: B2PLYP=FULL/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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