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	hartrees
Energy at 0K	-1190.308908
Energy at 298.15K	-1190.309304
HF Energy	-1190.308908
Nuclear repulsion energy	341.497597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1826	1762	0.00
2	A_g	1167	1126	0.00
3	A_g	615	594	0.00
4	A_g	388	375	0.00
5	A_g	270	261	0.00
6	A_u	364	352	1.48
7	A_u	134	129	0.00
8	B_g	587	567	0.00
9	B_u	1275	1230	209.87
10	B_u	779	752	177.13
11	B_u	385	372	0.49
12	B_u	167	161	4.33

Atom	x (Å)	y (Å)
C1	-0.101	0.651
C2	0.101	-0.651
F3	-1.313	1.235
F4	1.313	-1.235
Cl5	1.313	1.774
Cl6	-1.313	-1.774

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3181	1.3458	2.3576	1.8054	2.7117
C2	1.3181		2.3576	1.3458	2.7117	1.8054
F3	1.3458	2.3576		3.6058	2.6809	3.0096
F4	2.3576	1.3458	3.6058		3.0096	2.6809
Cl5	1.8054	2.7117	2.6809	3.0096		4.4145
Cl6	2.7117	1.8054	3.0096	2.6809	4.4145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	124.500	C1	C2	Cl6	119.676
C2	C1	F3	124.500	C2	C1	Cl5	119.676
F3	C1	Cl5	115.824	F4	C2	Cl6	115.824

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

using model chemistry: B3LYPultrafine/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	0.069
2	C	0.069
3	F	-0.217
4	F	-0.217
5	Cl	0.149
6	Cl	0.149

	x	y	z
x	6.613	2.576	0.000
y	2.576	8.035	0.000
z	0.000	0.000	1.816

<r²>	258.544
(<r²>)^1/2	16.079