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	hartrees
Energy at 0K	-1196.179851
Energy at 298.15K	-1196.180420
HF Energy	-1196.179851
Nuclear repulsion energy	350.178372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1775	1712	0.00
2	A_g	1196	1153	0.00
3	A_g	647	624	0.00
4	A_g	428	413	0.00
5	A_g	293	283	0.00
6	A_u	367	354	0.38
7	A_u	133	128	0.34
8	B_g	559	539	0.00
9	B_u	1236	1192	343.16
10	B_u	880	848	203.11
11	B_u	432	417	2.26
12	B_u	180	174	2.10

Atom	x (Å)	y (Å)
C1	-0.066	0.661
C2	0.066	-0.661
F3	-1.258	1.238
F4	1.258	-1.238
Cl5	1.258	1.750
Cl6	-1.258	-1.750

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3292	1.3238	2.3149	1.7143	2.6901
C2	1.3292		2.3149	1.3238	2.6901	1.7143
F3	1.3238	2.3149		3.5292	2.5673	2.9881
F4	2.3149	1.3238	3.5292		2.9881	2.5673
Cl5	1.7143	2.6901	2.5673	2.9881		4.3110
Cl6	2.6901	1.7143	2.9881	2.5673	4.3110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.513	C1	C2	Cl6	123.742
C2	C1	F3	121.513	C2	C1	Cl5	123.742
F3	C1	Cl5	114.745	F4	C2	Cl6	114.745

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

using model chemistry: B3PW91/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	0.134
2	C	0.134
3	F	-0.125
4	F	-0.125
5	Cl	-0.008
6	Cl	-0.008

	x	y	z
x	7.243	2.141	0.000
y	2.141	9.112	0.000
z	0.000	0.000	3.910

<r²>	247.797
(<r²>)^1/2	15.742