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	hartrees
Energy at 0K	-1189.629954
Energy at 298.15K	-1189.630257
HF Energy	-1189.629954
Nuclear repulsion energy	340.136706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1768	1752	0.00
2	A_g	1134	1124	0.00
3	A_g	599	594	0.00
4	A_g	381	377	0.00
5	A_g	265	263	0.00
6	A_u	353	350	0.32
7	A_u	129	128	0.00
8	B_g	549	544	0.00
9	B_u	1256	1245	204.04
10	B_u	763	756	187.26
11	B_u	378	375	0.19
12	B_u	163	162	3.96

Atom	x (Å)	y (Å)
C1	-0.105	0.657
C2	0.105	-0.657
F3	-1.321	1.245
F4	1.321	-1.245
Cl5	1.321	1.772
Cl6	-1.321	-1.772

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3314	1.3513	2.3778	1.8103	2.7173
C2	1.3314		2.3778	1.3513	2.7173	1.8103
F3	1.3513	2.3778		3.6315	2.6950	3.0176
F4	2.3778	1.3513	3.6315		3.0176	2.6950
Cl5	1.8103	2.7173	2.6950	3.0176		4.4215
Cl6	2.7173	1.8103	3.0176	2.6950	4.4215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	124.841	C1	C2	Cl6	118.964
C2	C1	F3	124.841	C2	C1	Cl5	118.964
F3	C1	Cl5	116.196	F4	C2	Cl6	116.196

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

using model chemistry: PBEPBEultrafine/3-21G

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	0.026
2	C	0.026
3	F	-0.178
4	F	-0.178
5	Cl	0.152
6	Cl	0.152

	x	y	z
x	6.934	2.627	0.000
y	2.627	8.222	0.000
z	0.000	0.000	1.870

<r²>	259.875
(<r²>)^1/2	16.121