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	hartrees
Energy at 0K	-1190.313812
Energy at 298.15K	-1190.314166
HF Energy	-1190.313812
Nuclear repulsion energy	341.116106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1805	1749	0.00
2	A_g	1156	1120	0.00
3	A_g	608	589	0.00
4	A_g	387	375	0.00
5	A_g	266	258	0.00
6	A_u	362	351	0.91
7	A_u	135	130	0.00
8	B_g	566	548	0.00
9	B_u	1266	1227	211.40
10	B_u	778	753	185.33
11	B_u	380	368	0.43
12	B_u	162	157	4.14

Atom	x (Å)	y (Å)
C1	-0.100	0.654
C2	0.100	-0.654
F3	-1.316	1.241
F4	1.316	-1.241
Cl5	1.316	1.772
Cl6	-1.316	-1.772

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3229	1.3504	2.3651	1.8032	2.7133
C2	1.3229		2.3651	1.3504	2.7133	1.8032
F3	1.3504	2.3651		3.6173	2.6841	3.0128
F4	2.3651	1.3504	3.6173		3.0128	2.6841
Cl5	1.8032	2.7133	2.6841	3.0128		4.4133
Cl6	2.7133	1.8032	3.0128	2.6841	4.4133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	124.430	C1	C2	Cl6	119.649
C2	C1	F3	124.430	C2	C1	Cl5	119.649
F3	C1	Cl5	115.921	F4	C2	Cl6	115.921

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

using model chemistry: TPSSh/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	0.055
2	C	0.055
3	F	-0.212
4	F	-0.212
5	Cl	0.156
6	Cl	0.156

	x	y	z
x	6.756	2.614	0.000
y	2.614	8.136	0.000
z	0.000	0.000	1.836

<r²>	258.841
(<r²>)^1/2	16.089