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	hartrees
Energy at 0K	-1195.807909
Energy at 298.15K
HF Energy	-1195.481995
Nuclear repulsion energy	348.192137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1770	1703	0.00
2	A_g	1174	1130	0.00
3	A_g	632	608	0.00
4	A_g	425	409	0.00
5	A_g	287	276	0.00
6	A_u	360	347	0.72
7	A_u	134	129	0.29
8	B_g	536	516	0.00
9	B_u	1197	1152	284.42
10	B_u	887	853	176.72
11	B_u	422	406	3.05
12	B_u	173	167	2.08

Atom	x (Å)	y (Å)
C1	-0.060	0.667
C2	0.060	-0.667
F3	-1.265	1.252
F4	1.265	-1.252
Cl5	1.265	1.757
Cl6	-1.265	-1.757

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3387	1.3397	2.3312	1.7153	2.7066
C2	1.3387		2.3312	1.3397	2.7066	1.7153
F3	1.3397	2.3312		3.5590	2.5795	3.0085
F4	2.3312	1.3397	3.5590		3.0085	2.5795
Cl5	1.7153	2.7066	2.5795	3.0085		4.3294
Cl6	2.7066	1.7153	3.0085	2.5795	4.3294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.006	C1	C2	Cl6	124.344
C2	C1	F3	121.006	C2	C1	Cl5	124.344
F3	C1	Cl5	114.650	F4	C2	Cl6	114.650

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

using model chemistry: B2PLYP=FULLultrafine/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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