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	hartrees
Energy at 0K	-1197.570722
Energy at 298.15K	-1197.574037
HF Energy	-1197.570722
Nuclear repulsion energy	372.776977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	3026	0.00
2	A_g	1374	1329	0.00
3	A_g	1274	1233	0.00
4	A_g	1107	1070	0.00
5	A_g	1042	1008	0.00
6	A_g	791	765	0.00
7	A_g	502	485	0.00
8	A_g	358	347	0.00
9	A_g	259	250	0.00
10	A_u	3139	3037	7.06
11	A_u	1290	1247	8.44
12	A_u	1200	1160	34.79
13	A_u	1079	1044	250.49
14	A_u	746	722	240.42
15	A_u	384	372	2.08
16	A_u	354	342	26.76
17	A_u	161	156	0.66
18	A_u	68	66	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.765
C2	0.000	0.000	0.765
H3	1.012	0.000	-1.182
H4	-1.012	0.000	1.182
F5	-0.680	-1.107	-1.209
F6	0.680	1.107	1.209
Cl7	-0.843	1.470	-1.358
Cl8	0.843	-1.470	1.358

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5295	1.0946	2.1943	1.3730	2.3632	1.7952	2.7158
C2	1.5295		2.1943	1.0946	2.3632	1.3730	2.7158	1.7952
H3	1.0946	2.1943		3.1124	2.0219	2.6562	2.3729	2.9396
H4	2.1943	1.0946	3.1124		2.6562	2.0219	2.9396	2.3729
F5	1.3730	2.3632	2.0219	2.6562		3.5496	2.5862	3.0067
F6	2.3632	1.3730	2.6562	2.0219	3.5496		3.0067	2.5862
Cl7	1.7952	2.7158	2.3729	2.9396	2.5862	3.0067		4.3425
Cl8	2.7158	1.7952	2.9396	2.3729	3.0067	2.5862	4.3425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.434	C1	C2	F6	108.896
C1	C2	Cl8	109.283	C2	C1	H3	112.434
C2	C1	F5	108.896	C2	C1	Cl7	109.283
H3	C1	F5	109.531	H3	C1	Cl7	107.930
H4	C2	F6	109.531	H4	C2	Cl8	107.930
F5	C1	Cl7	108.698	F6	C2	Cl8	108.698

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

using model chemistry: TPSSh/aug-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	0.572
2	C	0.572
3	H	-0.070
4	H	-0.070
5	F	-0.409
6	F	-0.409
7	Cl	-0.094
8	Cl	-0.094

	x	y	z
x	7.597	-1.177	1.034
y	-1.177	9.724	-1.507
z	1.034	-1.507	8.401

<r²>	259.043
(<r²>)^1/2	16.095