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	hartrees
Energy at 0K	-2911.069283
Energy at 298.15K
HF Energy	-2911.069283
Nuclear repulsion energy	362.535745

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	1026	1020	514.41	1.16	0.63	0.78
2	A₁	725	721	54.30	4.61	0.00	0.00
3	A₁	323	321	2.18	6.45	0.29	0.45
4	E	1193	1186	290.04	0.41	0.75	0.86
4	E	1193	1186	290.03	0.41	0.75	0.86
5	E	524	521	1.09	1.45	0.75	0.86
5	E	524	521	1.09	1.45	0.75	0.86
6	E	287	285	0.03	1.60	0.75	0.86
6	E	287	285	0.03	1.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.830
Br2	0.000	0.000	1.135
F3	0.000	1.261	-1.287
F4	1.092	-0.630	-1.287
F5	-1.092	-0.630	-1.287

	C1	Br2	F3	F4	F5
C1		1.9651	1.3409	1.3409	1.3409
Br2	1.9651		2.7302	2.7302	2.7302
F3	1.3409	2.7302		2.1837	2.1837
F4	1.3409	2.7302	2.1837		2.1837
F5	1.3409	2.7302	2.1837	2.1837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.910	Br2	C1	F4	109.910
Br2	C1	F5	109.910	F3	C1	F4	109.029
F3	C1	F5	109.029	F4	C1	F5	109.029

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: PBEPBEultrafine/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	0.327
2	Br	-0.038
3	F	-0.096
4	F	-0.096
5	F	-0.096

	x	y	z	Total
	0.000	0.000	0.058	0.058
CHELPG
AIM
ESP

<r²>	160.444
(<r²>)^1/2	12.667

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)