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	hartrees
Energy at 0K	-1196.274050
Energy at 298.15K	-1196.266984
HF Energy	-1194.712315
Nuclear repulsion energy	379.209023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3343	3343	1.68
2	A	1559	1559	13.50
3	A	1440	1440	28.33
4	A	1252	1252	242.44
5	A	1174	1174	85.74
6	A	913	913	97.68
7	A	496	496	1.19
8	A	340	340	1.82
9	A	177	177	0.90
10	A	86	86	0.92
11	B	3354	3354	16.50
12	B	1490	1490	11.07
13	B	1358	1358	45.25
14	B	1218	1218	31.53
15	B	905	905	149.70
16	B	471	471	16.18
17	B	426	426	9.25
18	B	361	361	15.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.243	0.721	0.408
C2	0.243	-0.721	0.408
H3	-1.314	0.802	0.428
H4	1.314	-0.802	0.428
F5	0.243	1.297	1.520
F6	-0.243	-1.297	1.520
Cl7	0.351	1.664	-0.974
Cl8	-0.351	-1.664	-0.974

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5210	1.0745	2.1774	1.3427	2.3034	1.7757	2.7587
C2	1.5210		2.1774	1.0745	2.3034	1.3427	2.7587	1.7757
H3	1.0745	2.1774		3.0784	1.9649	2.5969	2.3411	2.9952
H4	2.1774	1.0745	3.0784		2.5969	1.9649	2.9952	2.3411
F5	1.3427	2.3034	1.9649	2.5969		2.6384	2.5229	3.9164
F6	2.3034	1.3427	2.5969	1.9649	2.6384		3.9164	2.5229
Cl7	1.7757	2.7587	2.3411	2.9952	2.5229	3.9164		3.4020
Cl8	2.7587	1.7757	2.9952	2.3411	3.9164	2.5229	3.4020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.926	C1	C2	F6	106.931
C1	C2	Cl8	113.382	C2	C1	H3	112.926
C2	C1	F5	106.931	C2	C1	Cl7	113.382
H3	C1	F5	108.250	H3	C1	Cl7	107.904
H4	C2	F6	108.250	H4	C2	Cl8	107.904
F5	C1	Cl7	107.186	F6	C2	Cl8	107.186

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

using model chemistry: CBS-Q

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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