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	hartrees
Energy at 0K	-1196.120382
Energy at 298.15K	-1196.120713
HF Energy	-1196.120382
Nuclear repulsion energy	340.624764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1777	1710	0.00
2	A_g	1141	1097	0.00
3	A_g	599	576	0.00
4	A_g	397	382	0.00
5	A_g	271	261	0.00
6	A_u	349	336	1.86
7	A_u	129	124	0.21
8	B_g	534	514	0.00
9	B_u	1189	1144	233.79
10	B_u	815	785	180.90
11	B_u	392	377	1.85
12	B_u	165	159	3.40

Atom	x (Å)	y (Å)
C1	-0.066	0.663
C2	0.066	-0.663
F3	-1.300	1.261
F4	1.300	-1.261
Cl5	1.300	1.795
Cl6	-1.300	-1.795

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3328	1.3709	2.3599	1.7742	2.7505
C2	1.3328		2.3599	1.3709	2.7505	1.7742
F3	1.3709	2.3599		3.6222	2.6538	3.0565
F4	2.3599	1.3709	3.6222		3.0565	2.6538
Cl5	1.7742	2.7505	2.6538	3.0565		4.4327
Cl6	2.7505	1.7742	3.0565	2.6538	4.4327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.580	C1	C2	Cl6	123.943
C2	C1	F3	121.580	C2	C1	Cl5	123.943
F3	C1	Cl5	114.477	F4	C2	Cl6	114.477

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

using model chemistry: TPSSh/6-31G

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	0.063
2	C	0.063
3	F	-0.250
4	F	-0.250
5	Cl	0.187
6	Cl	0.187

	x	y	z
x	6.916	2.487	0.000
y	2.487	8.543	0.000
z	0.000	0.000	2.233

<r²>	260.338
(<r²>)^1/2	16.135