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	hartrees
Energy at 0K	-2909.062239
Energy at 298.15K
HF Energy	-2909.062239
Nuclear repulsion energy	361.415330

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	1095	1095	473.76	2.44	0.52	0.69
2	A₁	719	719	64.20	4.29	0.01	0.01
3	A₁	346	346	0.05	6.76	0.37	0.54
4	E	1264	1264	264.17	0.65	0.75	0.86
4	E	1264	1264	264.46	0.65	0.75	0.86
5	E	509	509	7.87	2.31	0.75	0.86
5	E	509	509	7.87	2.30	0.75	0.86
6	E	293	293	0.30	2.68	0.75	0.86
6	E	293	293	0.30	2.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.810
Br2	0.000	0.000	1.130
F3	0.000	1.277	-1.285
F4	1.106	-0.639	-1.285
F5	-1.106	-0.639	-1.285

	C1	Br2	F3	F4	F5
C1		1.9402	1.3623	1.3623	1.3623
Br2	1.9402		2.7314	2.7314	2.7314
F3	1.3623	2.7314		2.2121	2.2121
F4	1.3623	2.7314	2.2121		2.2121
F5	1.3623	2.7314	2.2121	2.2121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.372	Br2	C1	F4	110.372
Br2	C1	F5	110.372	F3	C1	F4	108.555
F3	C1	F5	108.555	F4	C1	F5	108.555

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: M06-2X/6-31G

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	0.552
2	Br	0.216
3	F	-0.256
4	F	-0.256
5	F	-0.256

	x	y	z	Total
	0.000	0.000	0.928	0.928
CHELPG
AIM
ESP

<r²>	161.812
(<r²>)^1/2	12.721

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)