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	hartrees
Energy at 0K	-91.501767
Energy at 298.15K
HF Energy	-91.501767
Nuclear repulsion energy	101.606595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1006	974	465.41
2	A₁	672	650	36.38
3	A₁	325	315	0.19
4	E	1090	1055	280.92
4	E	1090	1055	280.95
5	E	481	466	3.95
5	E	481	466	3.96
6	E	274	265	0.15
6	E	274	265	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.818
Br2	0.000	0.000	1.159
F3	0.000	1.302	-1.320
F4	1.128	-0.651	-1.320
F5	-1.128	-0.651	-1.320

	C1	Br2	F3	F4	F5
C1		1.9771	1.3957	1.3957	1.3957
Br2	1.9771		2.8005	2.8005	2.8005
F3	1.3957	2.8005		2.2555	2.2555
F4	1.3957	2.8005	2.2555		2.2555
F5	1.3957	2.8005	2.2555	2.2555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	111.090	Br2	C1	F4	111.090
Br2	C1	F5	111.090	F3	C1	F4	107.805
F3	C1	F5	107.805	F4	C1	F5	107.805

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B3LYP/CEP-31G

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	0.019
2	Br	0.229
3	F	-0.083
4	F	-0.083
5	F	-0.083

	x	y	z	Total
	0.000	0.000	1.479	1.479
CHELPG
AIM
ESP

<r²>	107.134
(<r²>)^1/2	10.351

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)