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	hartrees
Energy at 0K	-2911.845882
Energy at 298.15K
HF Energy	-2911.845882
Nuclear repulsion energy	359.661327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	993	989	538.71
2	A₁	713	710	50.26
3	A₁	307	306	2.80
4	E	1130	1126	297.40
4	E	1130	1125	297.37
5	E	519	517	0.79
5	E	517	515	0.80
6	E	284	283	0.02
6	E	283	282	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.840
Br2	0.000	0.000	1.147
F3	0.000	1.266	-1.301
F4	1.096	-0.633	-1.301
F5	-1.096	-0.633	-1.301

	C1	Br2	F3	F4	F5
C1		1.9877	1.3469	1.3469	1.3469
Br2	1.9877		2.7558	2.7558	2.7558
F3	1.3469	2.7558		2.1926	2.1926
F4	1.3469	2.7558	2.1926		2.1926
F5	1.3469	2.7558	2.1926	2.1926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.978	Br2	C1	F4	109.978
Br2	C1	F5	109.978	F3	C1	F4	108.959
F3	C1	F5	108.959	F4	C1	F5	108.959

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: BLYP/6-311G**

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	0.443
2	Br	-0.015
3	F	-0.143
4	F	-0.143
5	F	-0.143

	x	y	z	Total
	0.000	0.000	0.219	0.219
CHELPG
AIM
ESP

	x	y	z
x	3.292	0.000	0.000
y	0.000	3.292	0.001
z	0.000	0.001	6.015

<r²>	163.312
(<r²>)^1/2	12.779

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)