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	hartrees
Energy at 0K	-2911.230164
Energy at 298.15K
HF Energy	-2911.230164
Nuclear repulsion energy	367.769582

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	1094	1051	572.87	2.20	0.73	0.84
2	A₁	771	741	53.45	4.45	0.01	0.01
3	A₁	349	335	0.57	6.18	0.30	0.46
4	E	1246	1197	317.14	0.31	0.75	0.86
4	E	1246	1197	317.17	0.31	0.75	0.86
5	E	554	533	1.87	1.36	0.75	0.86
5	E	554	533	1.87	1.36	0.75	0.86
6	E	307	295	0.04	1.52	0.75	0.86
6	E	307	295	0.04	1.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.816
Br2	0.000	0.000	1.119
F3	0.000	1.242	-1.270
F4	1.075	-0.621	-1.270
F5	-1.075	-0.621	-1.270

	C1	Br2	F3	F4	F5
C1		1.9349	1.3223	1.3223	1.3223
Br2	1.9349		2.6926	2.6926	2.6926
F3	1.3223	2.6926		2.1509	2.1509
F4	1.3223	2.6926	2.1509		2.1509
F5	1.3223	2.6926	2.1509	2.1509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.095	Br2	C1	F4	110.095
Br2	C1	F5	110.095	F3	C1	F4	108.840
F3	C1	F5	108.840	F4	C1	F5	108.840

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: HSEh1PBE/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	0.480
2	Br	-0.008
3	F	-0.157
4	F	-0.157
5	F	-0.157

	x	y	z	Total
	0.000	0.000	0.330	0.330
CHELPG
AIM
ESP

<r²>	156.952
(<r²>)^1/2	12.528

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)