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	hartrees
Energy at 0K	-1196.108340
Energy at 298.15K	-1196.108880
HF Energy	-1196.108340
Nuclear repulsion energy	349.499493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1783	1720	0.00
2	A_g	1187	1145	0.00
3	A_g	640	618	0.00
4	A_g	426	411	0.00
5	A_g	288	278	0.00
6	A_u	367	354	0.51
7	A_u	134	129	0.24
8	B_g	550	530	0.00
9	B_u	1219	1176	294.03
10	B_u	890	858	184.57
11	B_u	424	409	2.61
12	B_u	172	166	1.92

Atom	x (Å)	y (Å)
C1	-0.063	0.665
C2	0.063	-0.665
F3	-1.259	1.248
F4	1.259	-1.248
Cl5	1.259	1.751
Cl6	-1.259	-1.751

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3362	1.3313	2.3257	1.7105	2.6960
C2	1.3362		2.3257	1.3313	2.6960	1.7105
F3	1.3313	2.3257		3.5464	2.5683	2.9989
F4	2.3257	1.3313	3.5464		2.9989	2.5683
Cl5	1.7105	2.6960	2.5683	2.9989		4.3132
Cl6	2.6960	1.7105	2.9989	2.5683	4.3132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.353	C1	C2	Cl6	124.015
C2	C1	F3	121.353	C2	C1	Cl5	124.015
F3	C1	Cl5	114.631	F4	C2	Cl6	114.631

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	0.447
2	C	0.447
3	F	-0.402
4	F	-0.402
5	Cl	-0.045
6	Cl	-0.045

	x	y	z
x	8.540	2.094	0.000
y	2.094	10.778	0.000
z	0.000	0.000	5.490

<r²>	248.542
(<r²>)^1/2	15.765