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	hartrees
Energy at 0K	-2911.181614
Energy at 298.15K	-2911.176053
HF Energy	-2911.512637
Nuclear repulsion energy	366.422997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1082	1044	463.46
2	A₁	760	734	53.66
3	A₁	345	333	0.79
4	E	1236	1193	228.78
4	E	1236	1192	228.69
5	E	550	531	1.23
5	E	549	530	1.25
6	E	303	292	0.01
6	E	302	292	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.811
Br2	0.000	0.000	1.114
F3	0.000	1.244	-1.263
F4	1.077	-0.622	-1.263
F5	-1.077	-0.622	-1.263

	C1	Br2	F3	F4	F5
C1		1.9247	1.3237	1.3237	1.3237
Br2	1.9247		2.6827	2.6827	2.6827
F3	1.3237	2.6827		2.1549	2.1549
F4	1.3237	2.6827	2.1549		2.1549
F5	1.3237	2.6827	2.1549	2.1549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.622	Br2	C1	F4	109.622
Br2	C1	F5	109.622	F3	C1	F4	109.320
F3	C1	F5	109.320	F4	C1	F5	109.320

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: G4

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	0.087
2	Br	-0.014
3	F	-0.024
4	F	-0.024
5	F	-0.024

	x	y	z	Total
	0.000	-0.000	0.119	0.119
CHELPG
AIM
ESP

<r²>	155.737
(<r²>)^1/2	12.479

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: G4

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)