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	hartrees
Energy at 0K	-1197.671164
Energy at 298.15K	-1197.674552
HF Energy	-1197.671164
Nuclear repulsion energy	373.804400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3116	3014	0.00
2	A_g	1393	1348	0.00
3	A_g	1297	1255	0.00
4	A_g	1106	1070	0.00
5	A_g	1059	1025	0.00
6	A_g	798	772	0.00
7	A_g	512	495	0.00
8	A_g	364	352	0.00
9	A_g	264	255	0.00
10	A_u	3128	3026	7.10
11	A_u	1318	1275	8.93
12	A_u	1226	1186	33.57
13	A_u	1099	1063	249.96
14	A_u	742	718	235.13
15	A_u	393	381	1.89
16	A_u	371	359	25.38
17	A_u	169	163	0.71
18	A_u	69	67	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.763
C2	0.000	0.000	0.763
H3	1.009	0.000	-1.166
H4	-1.009	0.000	1.166
F5	-0.674	-1.094	-1.212
F6	0.674	1.094	1.212
Cl7	-0.824	1.477	-1.361
Cl8	0.824	-1.477	1.361

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5264	1.0869	2.1774	1.3608	2.3564	1.7934	2.7152
C2	1.5264		2.1774	1.0869	2.3564	1.3608	2.7152	1.7934
H3	1.0869	2.1774		3.0846	2.0079	2.6391	2.3619	2.9330
H4	2.1774	1.0869	3.0846		2.6391	2.0079	2.9330	2.3619
F5	1.3608	2.3564	2.0079	2.6391		3.5325	2.5790	3.0020
F6	2.3564	1.3608	2.6391	2.0079	3.5325		3.0020	2.5790
Cl7	1.7934	2.7152	2.3619	2.9330	2.5790	3.0020		4.3414
Cl8	2.7152	1.7934	2.9330	2.3619	3.0020	2.5790	4.3414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.754	C1	C2	F6	109.265
C1	C2	Cl8	109.483	C2	C1	H3	111.754
C2	C1	F5	109.265	C2	C1	Cl7	109.483
H3	C1	F5	109.732	H3	C1	Cl7	107.630
H4	C2	F6	109.732	H4	C2	Cl8	107.630
F5	C1	Cl7	108.923	F6	C2	Cl8	108.923

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.356
2	C	0.356
3	H	0.258
4	H	0.258
5	F	-0.403
6	F	-0.403
7	Cl	-0.211
8	Cl	-0.211

	x	y	z
x	7.695	-1.144	0.978
y	-1.144	9.773	-1.511
z	0.978	-1.511	8.519

<r²>	258.459
(<r²>)^1/2	16.077