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	hartrees
Energy at 0K	-1196.267495
Energy at 298.15K	-1196.268067
HF Energy	-1196.267495
Nuclear repulsion energy	350.333548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1804	1728	0.00
2	A_g	1204	1153	0.00
3	A_g	647	620	0.00
4	A_g	430	412	0.00
5	A_g	290	278	0.00
6	A_u	370	355	0.57
7	A_u	136	130	0.25
8	B_g	558	535	0.00
9	B_u	1236	1184	295.55
10	B_u	902	864	183.83
11	B_u	427	410	2.79
12	B_u	173	166	1.96

Atom	x (Å)	y (Å)
C1	-0.063	0.664
C2	0.063	-0.664
F3	-1.257	1.245
F4	1.257	-1.245
Cl5	1.257	1.746
Cl6	-1.257	-1.746

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3334	1.3279	2.3201	1.7066	2.6896
C2	1.3334		2.3201	1.3279	2.6896	1.7066
F3	1.3279	2.3201		3.5376	2.5627	2.9912
F4	2.3201	1.3279	3.5376		2.9912	2.5627
Cl5	1.7066	2.6896	2.5627	2.9912		4.3029
Cl6	2.6896	1.7066	2.9912	2.5627	4.3029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.344	C1	C2	Cl6	123.983
C2	C1	F3	121.344	C2	C1	Cl5	123.983
F3	C1	Cl5	114.672	F4	C2	Cl6	114.672

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

using model chemistry: mPW1PW91/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	0.468
2	C	0.468
3	F	-0.417
4	F	-0.417
5	Cl	-0.051
6	Cl	-0.051

	x	y	z
x	8.460	2.063	0.000
y	2.063	10.696	0.000
z	0.000	0.000	5.475

<r²>	247.496
(<r²>)^1/2	15.732