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	hartrees
Energy at 0K	-2908.595054
Energy at 298.15K
HF Energy	-2908.336261
Nuclear repulsion energy	365.903149

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	1041	510.46	2.03	0.74	0.85
2	A₁	755	717	54.02	5.16	0.01	0.02
3	A₁	342	324	0.55	6.35	0.27	0.43
4	E	1267	1202	261.96	0.61	0.75	0.86
4	E	1267	1202	261.95	0.61	0.75	0.86
5	E	541	514	2.11	1.07	0.75	0.86
5	E	541	514	2.11	1.07	0.75	0.86
6	E	302	287	0.04	1.15	0.75	0.86
6	E	302	287	0.04	1.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.820
Br2	0.000	0.000	1.123
F3	0.000	1.251	-1.274
F4	1.083	-0.625	-1.274
F5	-1.083	-0.625	-1.274

	C1	Br2	F3	F4	F5
C1		1.9432	1.3306	1.3306	1.3306
Br2	1.9432		2.7042	2.7042	2.7042
F3	1.3306	2.7042		2.1662	2.1662
F4	1.3306	2.7042	2.1662		2.1662
F5	1.3306	2.7042	2.1662	2.1662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.967	Br2	C1	F4	109.967
Br2	C1	F5	109.967	F3	C1	F4	108.971
F3	C1	F5	108.971	F4	C1	F5	108.971

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B2PLYP=FULLultrafine/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	0.799
2	Br	-0.093
3	F	-0.235
4	F	-0.235
5	F	-0.235

	x	y	z	Total
	0.000	0.000	0.194	0.194
CHELPG
AIM
ESP

	x	y	z
x	3.485	0.000	0.000
y	0.000	3.485	-0.000
z	0.000	-0.000	5.527

<r²>	157.936
(<r²>)^1/2	12.567

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)