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	hartrees
Energy at 0K	-1195.122227
Energy at 298.15K	-1195.125476
HF Energy	-1194.573930
Nuclear repulsion energy	363.814126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3056	0.74
2	A	1407	1356	0.77
3	A	1300	1253	22.09
4	A	1141	1100	23.16
5	A	1032	995	136.17
6	A	775	747	68.45
7	A	416	400	1.86
8	A	296	285	1.91
9	A	157	151	1.31
10	A	75	72	1.06
11	B	3183	3067	2.86
12	B	1333	1284	6.88
13	B	1254	1209	27.14
14	B	1033	995	9.72
15	B	758	731	102.33
16	B	401	386	18.69
17	B	358	345	13.12
18	B	321	309	15.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.248	0.721	0.421
C2	0.248	-0.721	0.421
H3	-1.336	0.804	0.398
H4	1.336	-0.804	0.398
F5	0.248	1.326	1.613
F6	-0.248	-1.326	1.613
Cl7	0.440	1.680	-1.026
Cl8	-0.440	-1.680	-1.026

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5241	1.0921	2.1990	1.4262	2.3685	1.8673	2.8094
C2	1.5241		2.1990	1.0921	2.3685	1.4262	2.8094	1.8673
H3	1.0921	2.1990		3.1195	2.0639	2.6831	2.4394	3.0002
H4	2.1990	1.0921	3.1195		2.6831	2.0639	3.0002	2.4394
F5	1.4262	2.3685	2.0639	2.6831		2.6974	2.6700	4.0588
F6	2.3685	1.4262	2.6831	2.0639	2.6974		4.0588	2.6700
Cl7	1.8673	2.8094	2.4394	3.0002	2.6700	4.0588		3.4732
Cl8	2.8094	1.8673	3.0002	2.4394	4.0588	2.6700	3.4732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.360	C1	C2	F6	106.749
C1	C2	Cl8	111.468	C2	C1	H3	113.360
C2	C1	F5	106.749	C2	C1	Cl7	111.468
H3	C1	F5	109.364	H3	C1	Cl7	108.161
H4	C2	F6	109.364	H4	C2	Cl8	108.161
F5	C1	Cl7	107.573	F6	C2	Cl8	107.573

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

using model chemistry: QCISD/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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