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	hartrees
Energy at 0K	-1197.358467
Energy at 298.15K	-1197.361874
HF Energy	-1197.358467
Nuclear repulsion energy	374.184571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3021	0.00
2	A_g	1380	1331	0.00
3	A_g	1282	1236	0.00
4	A_g	1121	1081	0.00
5	A_g	1065	1028	0.00
6	A_g	814	785	0.00
7	A_g	512	494	0.00
8	A_g	368	355	0.00
9	A_g	265	256	0.00
10	A_u	3144	3033	7.17
11	A_u	1294	1248	9.61
12	A_u	1206	1163	30.79
13	A_u	1106	1067	249.93
14	A_u	768	741	226.93
15	A_u	395	381	2.39
16	A_u	366	353	25.64
17	A_u	168	162	0.65
18	A_u	70	68	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.764
C2	0.000	0.000	0.764
H3	1.018	0.000	-1.171
H4	-1.018	0.000	1.171
F5	-0.672	-1.101	-1.210
F6	0.672	1.101	1.210
Cl7	-0.830	1.465	-1.360
Cl8	0.830	-1.465	1.360

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5273	1.0963	2.1863	1.3643	2.3572	1.7860	2.7099
C2	1.5273		2.1863	1.0963	2.3572	1.3643	2.7099	1.7860
H3	1.0963	2.1863		3.1035	2.0165	2.6460	2.3654	2.9304
H4	2.1863	1.0963	3.1035		2.6460	2.0165	2.9304	2.3654
F5	1.3643	2.3572	2.0165	2.6460		3.5360	2.5744	2.9984
F6	2.3572	1.3643	2.6460	2.0165	3.5360		2.9984	2.5744
Cl7	1.7860	2.7099	2.3654	2.9304	2.5744	2.9984		4.3282
Cl8	2.7099	1.7860	2.9304	2.3654	2.9984	2.5744	4.3282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.838	C1	C2	F6	109.086
C1	C2	Cl8	109.502	C2	C1	H3	111.838
C2	C1	F5	109.086	C2	C1	Cl7	109.502
H3	C1	F5	109.589	H3	C1	Cl7	107.899
H4	C2	F6	109.589	H4	C2	Cl8	107.899
F5	C1	Cl7	108.877	F6	C2	Cl8	108.877

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

using model chemistry: B3PW91/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	0.553
2	C	0.553
3	H	-0.074
4	H	-0.074
5	F	-0.409
6	F	-0.409
7	Cl	-0.070
8	Cl	-0.070

	x	y	z
x	7.467	-1.141	0.983
y	-1.141	9.505	-1.474
z	0.983	-1.474	8.242

<r²>	257.434
(<r²>)^1/2	16.045