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	hartrees
Energy at 0K	-1195.745115
Energy at 298.15K	-1195.745549
HF Energy	-1195.745115
Nuclear repulsion energy	348.673058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1700	1689	0.00
2	A_g	1143	1135	0.00
3	A_g	624	619	0.00
4	A_g	413	410	0.00
5	A_g	281	279	0.00
6	A_u	353	350	0.08
7	A_u	128	127	0.22
8	B_g	520	517	0.00
9	B_u	1188	1179	289.72
10	B_u	852	846	185.84
11	B_u	414	412	1.69
12	B_u	171	170	1.76

Atom	x (Å)	y (Å)
C1	-0.064	0.668
C2	0.064	-0.668
F3	-1.266	1.251
F4	1.266	-1.251
Cl5	1.266	1.748
Cl6	-1.266	-1.748

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3413	1.3358	2.3345	1.7139	2.6984
C2	1.3413		2.3345	1.3358	2.6984	1.7139
F3	1.3358	2.3345		3.5594	2.5801	2.9995
F4	2.3345	1.3358	3.5594		2.9995	2.5801
Cl5	1.7139	2.6984	2.5801	2.9995		4.3172
Cl6	2.6984	1.7139	2.9995	2.5801	4.3172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.395	C1	C2	Cl6	123.605
C2	C1	F3	121.395	C2	C1	Cl5	123.605
F3	C1	Cl5	115.000	F4	C2	Cl6	115.000

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.120
2	C	0.120
3	F	-0.096
4	F	-0.096
5	Cl	-0.025
6	Cl	-0.025

	x	y	z
x	8.004	2.365	0.000
y	2.365	10.002	0.000
z	0.000	0.000	4.225

<r²>	249.082
(<r²>)^1/2	15.782