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	hartrees
Energy at 0K	-1196.321269
Energy at 298.15K	-1196.321733
HF Energy	-1196.321269
Nuclear repulsion energy	348.327150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1759	1702	0.00
2	A_g	1158	1121	0.00
3	A_g	630	609	0.00
4	A_g	419	405	0.00
5	A_g	282	273	0.00
6	A_u	360	348	0.44
7	A_u	133	128	0.25
8	B_g	523	506	0.00
9	B_u	1191	1152	294.84
10	B_u	876	847	187.18
11	B_u	414	401	2.59
12	B_u	165	160	1.97

Atom	x (Å)	y (Å)
C1	-0.060	0.667
C2	0.060	-0.667
F3	-1.264	1.253
F4	1.264	-1.253
Cl5	1.264	1.755
Cl6	-1.264	-1.755

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3387	1.3393	2.3326	1.7145	2.7041
C2	1.3387		2.3326	1.3393	2.7041	1.7145
F3	1.3393	2.3326		3.5605	2.5781	3.0079
F4	2.3326	1.3393	3.5605		3.0079	2.5781
Cl5	1.7145	2.7041	2.5781	3.0079		4.3257
Cl6	2.7041	1.7145	3.0079	2.5781	4.3257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.161	C1	C2	Cl6	124.211
C2	C1	F3	121.161	C2	C1	Cl5	124.211
F3	C1	Cl5	114.628	F4	C2	Cl6	114.628

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.487
2	C	0.487
3	F	-0.412
4	F	-0.412
5	Cl	-0.075
6	Cl	-0.075

	x	y	z
x	8.723	2.122	0.000
y	2.122	10.941	0.000
z	0.000	0.000	5.539

<r²>	249.969
(<r²>)^1/2	15.810