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	hartrees
Energy at 0K	-1197.425870
Energy at 298.15K	-1197.429342
HF Energy	-1197.425870
Nuclear repulsion energy	376.098267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3001	0.00
2	A_g	1425	1356	0.00
3	A_g	1334	1269	0.00
4	A_g	1161	1104	0.00
5	A_g	1107	1053	0.00
6	A_g	836	795	0.00
7	A_g	525	499	0.00
8	A_g	376	358	0.00
9	A_g	271	258	0.00
10	A_u	3166	3012	13.63
11	A_u	1343	1278	29.18
12	A_u	1250	1189	37.02
13	A_u	1179	1122	249.10
14	A_u	782	744	235.56
15	A_u	404	385	2.68
16	A_u	369	351	29.85
17	A_u	172	163	1.45
18	A_u	76	72	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.763
C2	0.000	0.000	0.763
H3	1.018	0.000	-1.155
H4	-1.018	0.000	1.155
F5	-0.675	-1.084	-1.204
F6	0.675	1.084	1.204
Cl7	-0.807	1.475	-1.348
Cl8	0.807	-1.475	1.348

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5251	1.0909	2.1711	1.3509	2.3446	1.7805	2.6985
C2	1.5251		2.1711	1.0909	2.3446	1.3509	2.6985	1.7805
H3	1.0909	2.1711		3.0792	2.0107	2.6186	2.3545	2.9131
H4	2.1711	1.0909	3.0792		2.6186	2.0107	2.9131	2.3545
F5	1.3509	2.3446	2.0107	2.6186		3.5098	2.5663	2.9770
F6	2.3446	1.3509	2.6186	2.0107	3.5098		2.9770	2.5663
Cl7	1.7805	2.6985	2.3545	2.9131	2.5663	2.9770		4.3103
Cl8	2.6985	1.7805	2.9131	2.3545	2.9770	2.5663	4.3103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.089	C1	C2	F6	109.069
C1	C2	Cl8	109.198	C2	C1	H3	111.089
C2	C1	F5	109.069	C2	C1	Cl7	109.198
H3	C1	F5	110.409	H3	C1	Cl7	107.734
H4	C2	F6	110.409	H4	C2	Cl8	107.734
F5	C1	Cl7	109.309	F6	C2	Cl8	109.309

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

using model chemistry: mPW1PW91/6-31G**

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	0.065
2	C	0.065
3	H	0.201
4	H	0.201
5	F	-0.255
6	F	-0.255
7	Cl	-0.011
8	Cl	-0.011

	x	y	z
x	5.303	-1.427	0.892
y	-1.427	7.560	-1.638
z	0.892	-1.638	5.839

<r²>	254.789
(<r²>)^1/2	15.962