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	hartrees
Energy at 0K	-1196.814208
Energy at 298.15K	-1196.817473
HF Energy	-1196.814208
Nuclear repulsion energy	371.651127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3055	3020	0.00
2	A_g	1337	1322	0.00
3	A_g	1261	1246	0.00
4	A_g	1070	1057	0.00
5	A_g	1025	1013	0.00
6	A_g	784	776	0.00
7	A_g	496	490	0.00
8	A_g	354	350	0.00
9	A_g	258	255	0.00
10	A_u	3066	3031	8.31
11	A_u	1263	1249	12.28
12	A_u	1190	1177	32.82
13	A_u	1059	1047	271.34
14	A_u	735	727	246.16
15	A_u	384	379	1.95
16	A_u	357	353	27.91
17	A_u	164	162	0.89
18	A_u	68	67	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.769
C2	0.000	0.000	0.769
H3	1.022	0.000	-1.178
H4	-1.022	0.000	1.178
F5	-0.671	-1.118	-1.215
F6	0.671	1.118	1.215
Cl7	-0.841	1.467	-1.371
Cl8	0.841	-1.467	1.371

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5375	1.1011	2.1989	1.3784	2.3742	1.7949	2.7271
C2	1.5375		2.1989	1.1011	2.3742	1.3784	2.7271	1.7949
H3	1.1011	2.1989		3.1195	2.0295	2.6648	2.3792	2.9465
H4	2.1989	1.1011	3.1195		2.6648	2.0295	2.9465	2.3792
F5	1.3784	2.3742	2.0295	2.6648		3.5650	2.5949	3.0163
F6	2.3742	1.3784	2.6648	2.0295	3.5650		3.0163	2.5949
Cl7	1.7949	2.7271	2.3792	2.9465	2.5949	3.0163		4.3536
Cl8	2.7271	1.7949	2.9465	2.3792	3.0163	2.5949	4.3536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.830	C1	C2	F6	108.902
C1	C2	Cl8	109.603	C2	C1	H3	111.830
C2	C1	F5	108.902	C2	C1	Cl7	109.603
H3	C1	F5	109.370	H3	C1	Cl7	108.080
H4	C2	F6	109.370	H4	C2	Cl8	108.080
F5	C1	Cl7	109.014	F6	C2	Cl8	109.014

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

using model chemistry: PBEPBE/6-31+G**

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	-0.137
2	C	-0.137
3	H	0.234
4	H	0.234
5	F	-0.184
6	F	-0.184
7	Cl	0.087
8	Cl	0.087

	x	y	z
x	6.937	-1.330	1.020
y	-1.330	9.217	-1.644
z	1.020	-1.644	7.648

<r²>	260.745
(<r²>)^1/2	16.148