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	hartrees
Energy at 0K	-1195.722256
Energy at 298.15K	-1195.722677
HF Energy	-1195.722256
Nuclear repulsion energy	347.463302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1699	1680	0.00
2	A_g	1134	1121	0.00
3	A_g	622	615	0.00
4	A_g	412	407	0.00
5	A_g	284	281	0.00
6	A_u	347	343	0.06
7	A_u	126	125	0.38
8	B_g	513	507	0.00
9	B_u	1176	1163	328.40
10	B_u	847	837	202.54
11	B_u	417	413	1.76
12	B_u	175	173	1.93

Atom	x (Å)	y (Å)
C1	-0.065	0.668
C2	0.065	-0.668
F3	-1.269	1.251
F4	1.269	-1.251
Cl5	1.269	1.759
Cl6	-1.269	-1.759

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3415	1.3380	2.3367	1.7239	2.7091
C2	1.3415		2.3367	1.3380	2.7091	1.7239
F3	1.3380	2.3367		3.5639	2.5890	3.0098
F4	2.3367	1.3380	3.5639		3.0098	2.5890
Cl5	1.7239	2.7091	2.5890	3.0098		4.3385
Cl6	2.7091	1.7239	3.0098	2.5890	4.3385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.401	C1	C2	Cl6	123.721
C2	C1	F3	121.401	C2	C1	Cl5	123.721
F3	C1	Cl5	114.878	F4	C2	Cl6	114.878

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

using model chemistry: PBEPBEultrafine/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	0.093
2	C	0.093
3	F	-0.101
4	F	-0.101
5	Cl	0.007
6	Cl	0.007

	x	y	z
x	7.668	2.253	0.000
y	2.253	9.478	0.000
z	0.000	0.000	4.011

<r²>	251.088
(<r²>)^1/2	15.846