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	hartrees
Energy at 0K	-1190.862754
Energy at 298.15K	-1190.865754
HF Energy	-1190.862754
Nuclear repulsion energy	363.074492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	3060	0.00
2	A_g	1380	1367	0.00
3	A_g	1235	1224	0.00
4	A_g	1116	1106	0.00
5	A_g	1022	1013	0.00
6	A_g	689	683	0.00
7	A_g	471	466	0.00
8	A_g	313	311	0.00
9	A_g	244	242	0.00
10	A_u	3103	3074	6.55
11	A_u	1285	1273	12.61
12	A_u	1182	1171	31.54
13	A_u	1142	1132	180.59
14	A_u	647	642	240.52
15	A_u	336	333	11.53
16	A_u	320	317	27.58
17	A_u	152	150	3.40
18	A_u	61	61	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.759
C2	0.000	0.000	0.759
H3	1.015	0.000	-1.177
H4	-1.015	0.000	1.177
F5	-0.802	-1.011	-1.252
F6	0.802	1.011	1.252
Cl7	-0.733	1.699	-1.268
Cl8	0.733	-1.699	1.268

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5189	1.0972	2.1862	1.3811	2.3899	1.9188	2.7446
C2	1.5189		2.1862	1.0972	2.3899	1.3811	2.7446	1.9188
H3	1.0972	2.1862		3.1080	2.0802	2.6397	2.4389	2.9903
H4	2.1862	1.0972	3.1080		2.6397	2.0802	2.9903	2.4389
F5	1.3811	2.3899	2.0802	2.6397		3.5960	2.7102	3.0300
F6	2.3899	1.3811	2.6397	2.0802	3.5960		3.0300	2.7102
Cl7	1.9188	2.7446	2.4389	2.9903	2.7102	3.0300		4.4857
Cl8	2.7446	1.9188	2.9903	2.4389	3.0300	2.7102	4.4857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.373	C1	C2	F6	110.904
C1	C2	Cl8	105.361	C2	C1	H3	112.373
C2	C1	F5	110.904	C2	C1	Cl7	105.361
H3	C1	F5	113.658	H3	C1	Cl7	104.625
H4	C2	F6	113.658	H4	C2	Cl8	104.625
F5	C1	Cl7	109.352	F6	C2	Cl8	109.352

All results from a given calculation for CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.100
2	C	-0.100
3	H	0.298
4	H	0.298
5	F	-0.197
6	F	-0.197
7	Cl	-0.001
8	Cl	-0.001

	x	y	z
x	4.420	-1.746	1.004
y	-1.746	8.840	-2.197
z	1.004	-2.197	5.097

<r²>	271.827
(<r²>)^1/2	16.487