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	hartrees
Energy at 0K	-1196.210874
Energy at 298.15K	-1196.211445
HF Energy	-1196.210874
Nuclear repulsion energy	351.324154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1770	1708	0.00
2	A_g	1194	1153	0.00
3	A_g	647	624	0.00
4	A_g	429	414	0.00
5	A_g	290	280	0.00
6	A_u	370	357	0.49
7	A_u	134	129	0.22
8	B_g	562	543	0.00
9	B_u	1235	1192	296.82
10	B_u	886	855	182.24
11	B_u	429	414	2.27
12	B_u	177	171	1.90

Atom	x (Å)	y (Å)
C1	-0.064	0.662
C2	0.064	-0.662
F3	-1.254	1.239
F4	1.254	-1.239
Cl5	1.254	1.740
Cl6	-1.254	-1.740

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3293	1.3231	2.3132	1.7033	2.6807
C2	1.3293		2.3132	1.3231	2.6807	1.7033
F3	1.3231	2.3132		3.5265	2.5579	2.9798
F4	2.3132	1.3231	3.5265		2.9798	2.5579
Cl5	1.7033	2.6807	2.5579	2.9798		4.2905
Cl6	2.6807	1.7033	2.9798	2.5579	4.2905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.412	C1	C2	Cl6	123.783
C2	C1	F3	121.412	C2	C1	Cl5	123.783
F3	C1	Cl5	114.805	F4	C2	Cl6	114.805

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

using model chemistry: B3PW91/aug-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	0.374
2	C	0.374
3	F	-0.266
4	F	-0.266
5	Cl	-0.108
6	Cl	-0.108

	x	y	z
x	8.645	2.091	0.000
y	2.091	10.936	0.000
z	0.000	0.000	5.662

<r²>	246.096
(<r²>)^1/2	15.687