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	hartrees
Energy at 0K	-2912.213471
Energy at 298.15K
HF Energy	-2912.213471
Nuclear repulsion energy	368.820193

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	1097	1097	523.88	2.94	0.55	0.71
2	A₁	771	771	51.57	6.41	0.01	0.03
3	A₁	352	352	0.27	6.29	0.26	0.42
4	E	1238	1238	279.13	0.80	0.75	0.86
4	E	1238	1238	279.06	0.81	0.75	0.86
5	E	551	551	1.41	0.80	0.75	0.86
5	E	551	551	1.41	0.80	0.75	0.86
6	E	302	302	0.01	0.91	0.75	0.86
6	E	302	302	0.01	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.811
Br2	0.000	0.000	1.116
F3	0.000	1.238	-1.267
F4	1.072	-0.619	-1.267
F5	-1.072	-0.619	-1.267

	C1	Br2	F3	F4	F5
C1		1.9270	1.3195	1.3195	1.3195
Br2	1.9270		2.6853	2.6853	2.6853
F3	1.3195	2.6853		2.1447	2.1447
F4	1.3195	2.6853	2.1447		2.1447
F5	1.3195	2.6853	2.1447	2.1447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.209	Br2	C1	F4	110.209
Br2	C1	F5	110.209	F3	C1	F4	108.723
F3	C1	F5	108.723	F4	C1	F5	108.723

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B1B95/Def2TZVPP

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	0.417
2	Br	-0.036
3	F	-0.127
4	F	-0.127
5	F	-0.127

	x	y	z	Total
	0.000	0.000	0.435	0.435
CHELPG
AIM
ESP

	x	y	z
x	4.294	0.000	0.000
y	0.000	4.294	-0.000
z	0.000	-0.000	6.263

<r²>	156.178
(<r²>)^1/2	12.497

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)