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	hartrees
Energy at 0K	-350.687481
Energy at 298.15K
HF Energy	-350.687481
Nuclear repulsion energy	167.018162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1019	1019	457.93	5.09	0.62	0.77
2	A₁	686	686	42.92	5.71	0.01	0.01
3	A₁	329	329	0.05	8.92	0.38	0.55
4	E	1119	1119	309.31	1.18	0.75	0.86
4	E	1119	1119	309.32	1.18	0.75	0.86
5	E	493	493	4.74	2.68	0.75	0.86
5	E	493	493	4.74	2.68	0.75	0.86
6	E	284	284	0.21	3.09	0.75	0.86
6	E	284	284	0.21	3.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.817
Br2	0.000	0.000	1.151
F3	0.000	1.289	-1.311
F4	1.116	-0.644	-1.311
F5	-1.116	-0.644	-1.311

	C1	Br2	F3	F4	F5
C1		1.9689	1.3798	1.3798	1.3798
Br2	1.9689		2.7791	2.7791	2.7791
F3	1.3798	2.7791		2.2319	2.2319
F4	1.3798	2.7791	2.2319		2.2319
F5	1.3798	2.7791	2.2319	2.2319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.954	Br2	C1	F4	110.954
Br2	C1	F5	110.954	F3	C1	F4	107.949
F3	C1	F5	107.949	F4	C1	F5	107.949

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: wB97X-D/LANL2DZ

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	0.374
2	Br	0.122
3	F	-0.165
4	F	-0.165
5	F	-0.165

	x	y	z	Total
	0.000	0.000	1.223	1.223
CHELPG
AIM
ESP

<r²>	127.498
(<r²>)^1/2	11.292

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)