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	hartrees
Energy at 0K	-1196.868433
Energy at 298.15K	-1196.871902
HF Energy	-1196.868433
Nuclear repulsion energy	376.377163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3002	0.00
2	A_g	1431	1360	0.00
3	A_g	1344	1277	0.00
4	A_g	1164	1107	0.00
5	A_g	1111	1056	0.00
6	A_g	840	798	0.00
7	A_g	526	500	0.00
8	A_g	377	359	0.00
9	A_g	272	259	0.00
10	A_u	3170	3013	14.44
11	A_u	1350	1283	34.66
12	A_u	1258	1196	36.99
13	A_u	1183	1124	246.63
14	A_u	786	747	234.60
15	A_u	405	385	2.74
16	A_u	370	352	29.50
17	A_u	172	163	1.45
18	A_u	77	73	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.762
C2	0.000	0.000	0.762
H3	1.020	0.000	-1.155
H4	-1.020	0.000	1.155
F5	-0.673	-1.085	-1.204
F6	0.673	1.085	1.204
Cl7	-0.808	1.473	-1.345
Cl8	0.808	-1.473	1.345

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5250	1.0923	2.1712	1.3503	2.3440	1.7785	2.6956
C2	1.5250		2.1712	1.0923	2.3440	1.3503	2.6956	1.7785
H3	1.0923	2.1712		3.0805	2.0104	2.6187	2.3553	2.9093
H4	2.1712	1.0923	3.0805		2.6187	2.0104	2.9093	2.3553
F5	1.3503	2.3440	2.0104	2.6187		3.5085	2.5651	2.9736
F6	2.3440	1.3503	2.6187	2.0104	3.5085		2.9736	2.5651
Cl7	1.7785	2.6956	2.3553	2.9093	2.5651	2.9736		4.3051
Cl8	2.6956	1.7785	2.9093	2.3553	2.9736	2.5651	4.3051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.032	C1	C2	F6	109.074
C1	C2	Cl8	109.133	C2	C1	H3	111.032
C2	C1	F5	109.074	C2	C1	Cl7	109.133
H3	C1	F5	110.343	H3	C1	Cl7	107.855
H4	C2	F6	110.343	H4	C2	Cl8	107.855
F5	C1	Cl7	109.373	F6	C2	Cl8	109.373

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

using model chemistry: PBE1PBE/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	0.019
2	C	0.019
3	H	0.238
4	H	0.238
5	F	-0.249
6	F	-0.249
7	Cl	-0.008
8	Cl	-0.008

	x	y	z
x	5.297	-1.426	0.888
y	-1.426	7.532	-1.631
z	0.888	-1.631	5.817

<r²>	254.413
(<r²>)^1/2	15.950