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	hartrees
Energy at 0K	-1197.642240
Energy at 298.15K	-1197.645637
HF Energy	-1197.642240
Nuclear repulsion energy	372.737668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3126	3012	0.00
2	A_g	1405	1354	0.00
3	A_g	1311	1263	0.00
4	A_g	1105	1065	0.00
5	A_g	1062	1023	0.00
6	A_g	799	770	0.00
7	A_g	513	495	0.00
8	A_g	364	351	0.00
9	A_g	264	255	0.00
10	A_u	3139	3024	8.61
11	A_u	1333	1284	13.58
12	A_u	1233	1188	39.24
13	A_u	1100	1059	276.17
14	A_u	741	714	240.27
15	A_u	395	381	2.11
16	A_u	374	361	30.66
17	A_u	171	165	1.23
18	A_u	69	67	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.764
C2	0.000	0.000	0.764
H3	1.010	0.000	-1.167
H4	-1.010	0.000	1.167
F5	-0.674	-1.094	-1.215
F6	0.674	1.094	1.215
Cl7	-0.825	1.486	-1.364
Cl8	0.825	-1.486	1.364

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5281	1.0876	2.1795	1.3615	2.3593	1.8028	2.7237
C2	1.5281		2.1795	1.0876	2.3593	1.3615	2.7237	1.8028
H3	1.0876	2.1795		3.0873	2.0086	2.6426	2.3698	2.9411
H4	2.1795	1.0876	3.0873		2.6426	2.0086	2.9411	2.3698
F5	1.3615	2.3593	2.0086	2.6426		3.5363	2.5889	3.0085
F6	2.3593	1.3615	2.6426	2.0086	3.5363		3.0085	2.5889
Cl7	1.8028	2.7237	2.3698	2.9411	2.5889	3.0085		4.3591
Cl8	2.7237	1.8028	2.9411	2.3698	3.0085	2.5889	4.3591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.757	C1	C2	F6	109.334
C1	C2	Cl8	109.436	C2	C1	H3	111.757
C2	C1	F5	109.334	C2	C1	Cl7	109.436
H3	C1	F5	109.694	H3	C1	Cl7	107.562
H4	C2	F6	109.694	H4	C2	Cl8	107.562
F5	C1	Cl7	109.005	F6	C2	Cl8	109.005

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

using model chemistry: B3LYPultrafine/TZVP

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	0.060
2	C	0.060
3	H	0.175
4	H	0.175
5	F	-0.170
6	F	-0.170
7	Cl	-0.066
8	Cl	-0.066

	x	y	z
x	6.007	-1.391	0.945
y	-1.391	8.427	-1.629
z	0.945	-1.629	6.584

<r²>	259.960
(<r²>)^1/2	16.123