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	hartrees
Energy at 0K	-350.903788
Energy at 298.15K
HF Energy	-350.903788
Nuclear repulsion energy	167.275369

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	1023	1023	478.87	4.33	0.65	0.79
2	A₁	689	689	42.21	6.30	0.00	0.00
3	A₁	335	335	0.09	8.00	0.37	0.54
4	E	1117	1117	310.32	1.09	0.75	0.86
4	E	1117	1117	310.33	1.10	0.75	0.86
5	E	495	495	4.61	2.63	0.75	0.86
5	E	495	495	4.61	2.63	0.75	0.86
6	E	286	286	0.16	2.91	0.75	0.86
6	E	286	286	0.16	2.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.809
Br2	0.000	0.000	1.145
F3	0.000	1.288	-1.304
F4	1.116	-0.644	-1.304
F5	-1.116	-0.644	-1.304

	C1	Br2	F3	F4	F5
C1		1.9536	1.3801	1.3801	1.3801
Br2	1.9536		2.7671	2.7671	2.7671
F3	1.3801	2.7671		2.2310	2.2310
F4	1.3801	2.7671	2.2310		2.2310
F5	1.3801	2.7671	2.2310	2.2310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	111.039	Br2	C1	F4	111.039
Br2	C1	F5	111.039	F3	C1	F4	107.859
F3	C1	F5	107.859	F4	C1	F5	107.859

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: wB97X-D/SDD

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	0.331
2	Br	0.155
3	F	-0.162
4	F	-0.162
5	F	-0.162

	x	y	z	Total
	0.000	0.000	1.319	1.319
CHELPG
AIM
ESP

<r²>	126.536
(<r²>)^1/2	11.249

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)