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	hartrees
Energy at 0K	-1197.617749
Energy at 298.15K	-1197.621210
HF Energy	-1197.617749
Nuclear repulsion energy	376.720200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3130	2999	0.00
2	A_g	1404	1345	0.00
3	A_g	1304	1250	0.00
4	A_g	1137	1090	0.00
5	A_g	1087	1041	0.00
6	A_g	825	790	0.00
7	A_g	522	500	0.00
8	A_g	374	359	0.00
9	A_g	268	257	0.00
10	A_u	3143	3012	7.79
11	A_u	1324	1269	10.89
12	A_u	1229	1178	30.49
13	A_u	1140	1092	251.90
14	A_u	777	744	225.37
15	A_u	403	386	2.42
16	A_u	370	354	24.90
17	A_u	170	163	0.66
18	A_u	70	67	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.761
C2	0.000	0.000	0.761
H3	1.013	0.000	-1.158
H4	-1.013	0.000	1.158
F5	-0.667	-1.086	-1.208
F6	0.667	1.086	1.208
Cl7	-0.813	1.465	-1.347
Cl8	0.813	-1.465	1.347

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5219	1.0879	2.1697	1.3508	2.3453	1.7750	2.6926
C2	1.5219		2.1697	1.0879	2.3453	1.3508	2.6926	1.7750
H3	1.0879	2.1697		3.0768	2.0015	2.6257	2.3486	2.9086
H4	2.1697	1.0879	3.0768		2.6257	2.0015	2.9086	2.3486
F5	1.3508	2.3453	2.0015	2.6257		3.5120	2.5593	2.9765
F6	2.3453	1.3508	2.6257	2.0015	3.5120		2.9765	2.5593
Cl7	1.7750	2.6926	2.3486	2.9086	2.5593	2.9765		4.2995
Cl8	2.6926	1.7750	2.9086	2.3486	2.9765	2.5593	4.2995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.398	C1	C2	F6	109.307
C1	C2	Cl8	109.273	C2	C1	H3	111.398
C2	C1	F5	109.307	C2	C1	Cl7	109.273
H3	C1	F5	109.843	H3	C1	Cl7	107.814
H4	C2	F6	109.843	H4	C2	Cl8	107.814
F5	C1	Cl7	109.169	F6	C2	Cl8	109.169

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

using model chemistry: mPW1PW91/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	0.359
2	C	0.359
3	H	0.267
4	H	0.267
5	F	-0.390
6	F	-0.390
7	Cl	-0.237
8	Cl	-0.237

	x	y	z
x	7.519	-1.091	0.919
y	-1.091	9.474	-1.430
z	0.919	-1.430	8.295

<r²>	254.309
(<r²>)^1/2	15.947