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	hartrees
Energy at 0K	-1197.538589
Energy at 298.15K	-1197.541910
HF Energy	-1197.538589
Nuclear repulsion energy	373.170790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3031	0.00
2	A_g	1384	1346	0.00
3	A_g	1273	1238	0.00
4	A_g	1116	1086	0.00
5	A_g	1064	1035	0.00
6	A_g	789	767	0.00
7	A_g	506	492	0.00
8	A_g	360	350	0.00
9	A_g	260	253	0.00
10	A_u	3127	3041	12.63
11	A_u	1298	1262	17.00
12	A_u	1197	1164	41.28
13	A_u	1118	1087	275.63
14	A_u	740	720	246.33
15	A_u	387	377	1.83
16	A_u	351	342	28.58
17	A_u	162	158	1.34
18	A_u	68	66	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.764
C2	0.000	0.000	0.764
H3	1.019	0.000	-1.173
H4	-1.019	0.000	1.173
F5	-0.687	-1.089	-1.213
F6	0.687	1.089	1.213
Cl7	-0.816	1.493	-1.348
Cl8	0.816	-1.493	1.348

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5289	1.0979	2.1891	1.3633	2.3599	1.7993	2.7127
C2	1.5289		2.1891	1.0979	2.3599	1.3633	2.7127	1.7993
H3	1.0979	2.1891		3.1075	2.0240	2.6440	2.3728	2.9370
H4	2.1891	1.0979	3.1075		2.6440	2.0240	2.9370	2.3728
F5	1.3633	2.3599	2.0240	2.6440		3.5380	2.5890	2.9972
F6	2.3599	1.3633	2.6440	2.0240	3.5380		2.9972	2.5890
Cl7	1.7993	2.7127	2.3728	2.9370	2.5890	2.9972		4.3422
Cl8	2.7127	1.7993	2.9370	2.3728	2.9972	2.5890	4.3422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.842	C1	C2	F6	109.227
C1	C2	Cl8	108.919	C2	C1	H3	111.842
C2	C1	F5	109.227	C2	C1	Cl7	108.919
H3	C1	F5	110.183	H3	C1	Cl7	107.491
H4	C2	F6	110.183	H4	C2	Cl8	107.491
F5	C1	Cl7	109.122	F6	C2	Cl8	109.122

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.169
2	C	0.169
3	H	0.097
4	H	0.097
5	F	-0.177
6	F	-0.177
7	Cl	-0.088
8	Cl	-0.088

	x	y	z
x	5.260	-1.501	0.899
y	-1.501	7.764	-1.693
z	0.899	-1.693	5.917

<r²>	258.203
(<r²>)^1/2	16.069