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	hartrees
Energy at 0K	-1189.767049
Energy at 298.15K	-1189.770436
HF Energy	-1189.050314
Nuclear repulsion energy	372.667277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3015	1.73
2	A	1437	1375	0.49
3	A	1350	1291	25.01
4	A	1128	1079	98.31
5	A	1061	1014	28.72
6	A	821	786	66.11
7	A	439	420	1.68
8	A	292	279	1.34
9	A	163	156	1.25
10	A	80	76	0.87
11	B	3166	3029	7.81
12	B	1379	1319	5.20
13	B	1302	1245	20.71
14	B	1105	1057	7.37
15	B	802	767	100.04
16	B	407	390	7.82
17	B	372	356	19.13
18	B	344	329	14.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	0.727	0.405
C2	0.246	-0.727	0.405
H3	-1.336	0.767	0.386
H4	1.336	-0.767	0.386
F5	0.246	1.313	1.583
F6	-0.246	-1.313	1.583
Cl7	0.396	1.622	-1.004
Cl8	-0.396	-1.622	-1.004

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5344	1.0905	2.1756	1.4056	2.3555	1.7883	2.7428
C2	1.5344		2.1756	1.0905	2.3555	1.4056	2.7428	1.7883
H3	1.0905	2.1756		3.0805	2.0580	2.6353	2.3795	2.9193
H4	2.1756	1.0905	3.0805		2.6353	2.0580	2.9193	2.3795
F5	1.4056	2.3555	2.0580	2.6353		2.6713	2.6098	3.9648
F6	2.3555	1.4056	2.6353	2.0580	2.6713		3.9648	2.6098
Cl7	1.7883	2.7428	2.3795	2.9193	2.6098	3.9648		3.3398
Cl8	2.7428	1.7883	2.9193	2.3795	3.9648	2.6098	3.3398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.830	C1	C2	F6	106.405
C1	C2	Cl8	111.044	C2	C1	H3	110.830
C2	C1	F5	106.405	C2	C1	Cl7	111.044
H3	C1	F5	110.441	H3	C1	Cl7	109.076
H4	C2	F6	110.441	H4	C2	Cl8	109.076
F5	C1	Cl7	109.009	F6	C2	Cl8	109.009

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

using model chemistry: CCD/3-21G*

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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