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	hartrees
Energy at 0K	-1196.204565
Energy at 298.15K	-1196.205175
HF Energy	-1196.204565
Nuclear repulsion energy	352.450478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1809	1727	0.00
2	A_g	1240	1184	0.00
3	A_g	659	629	0.00
4	A_g	435	416	0.00
5	A_g	293	280	0.00
6	A_u	382	365	0.93
7	A_u	138	132	0.05
8	B_g	574	548	0.00
9	B_u	1296	1237	276.42
10	B_u	899	858	184.35
11	B_u	432	413	1.97
12	B_u	176	168	2.13

Atom	x (Å)	y (Å)
C1	-0.071	0.661
C2	0.071	-0.661
F3	-1.252	1.232
F4	1.252	-1.232
Cl5	1.252	1.734
Cl6	-1.252	-1.734

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3298	1.3113	2.3093	1.7033	2.6700
C2	1.3298		2.3093	1.3113	2.6700	1.7033
F3	1.3113	2.3093		3.5123	2.5537	2.9652
F4	2.3093	1.3113	3.5123		2.9652	2.5537
Cl5	1.7033	2.6700	2.5537	2.9652		4.2768
Cl6	2.6700	1.7033	2.9652	2.5537	4.2768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.938	C1	C2	Cl6	122.882
C2	C1	F3	121.938	C2	C1	Cl5	122.882
F3	C1	Cl5	115.180	F4	C2	Cl6	115.180

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.130
2	C	0.130
3	F	-0.060
4	F	-0.060
5	Cl	-0.070
6	Cl	-0.070

	x	y	z
x	7.326	2.151	0.000
y	2.151	9.490	0.000
z	0.000	0.000	4.104

<r²>	244.194
(<r²>)^1/2	15.627