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	hartrees
Energy at 0K	-1196.416456
Energy at 298.15K	-1196.416966
HF Energy	-1196.416456
Nuclear repulsion energy	350.132739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1752	1697	0.00
2	A_g	1175	1138	0.00
3	A_g	637	617	0.00
4	A_g	422	409	0.00
5	A_g	285	276	0.00
6	A_u	366	355	0.31
7	A_u	133	129	0.20
8	B_g	540	523	0.00
9	B_u	1217	1179	305.27
10	B_u	872	844	191.93
11	B_u	420	407	2.02
12	B_u	171	166	2.02

Atom	x (Å)	y (Å)
C1	-0.064	0.663
C2	0.064	-0.663
F3	-1.260	1.243
F4	1.260	-1.243
Cl5	1.260	1.744
Cl6	-1.260	-1.744

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3321	1.3295	2.3207	1.7089	2.6879
C2	1.3321		2.3207	1.3295	2.6879	1.7089
F3	1.3295	2.3207		3.5400	2.5689	2.9875
F4	2.3207	1.3295	3.5400		2.9875	2.5689
Cl5	1.7089	2.6879	2.5689	2.9875		4.3031
Cl6	2.6879	1.7089	2.9875	2.5689	4.3031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.369	C1	C2	Cl6	123.758
C2	C1	F3	121.369	C2	C1	Cl5	123.758
F3	C1	Cl5	114.873	F4	C2	Cl6	114.873

All results from a given calculation for CFClCClF (trans-1,2-dichloro-1,2-difluoroethylene)

using model chemistry: TPSSh/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	0.159
2	C	0.159
3	F	-0.118
4	F	-0.118
5	Cl	-0.041
6	Cl	-0.041

	x	y	z
x	7.755	2.284	0.000
y	2.284	9.761	0.000
z	0.000	0.000	4.154

<r²>	247.308
(<r²>)^1/2	15.726