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	hartrees
Energy at 0K	-2913.149254
Energy at 298.15K
HF Energy	-2913.149254
Nuclear repulsion energy	363.135932

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	1010	1010	512.25	2.34	0.44	0.61
2	A₁	730	730	46.33	8.04	0.01	0.01
3	A₁	319	319	2.38	7.61	0.22	0.36
4	E	1138	1138	265.56	0.89	0.75	0.86
4	E	1138	1138	265.50	0.90	0.75	0.86
5	E	529	529	0.44	0.91	0.75	0.86
5	E	529	529	0.44	0.91	0.75	0.86
6	E	291	291	0.00	0.93	0.75	0.86
6	E	291	291	0.00	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.830
Br2	0.000	0.000	1.135
F3	0.000	1.256	-1.287
F4	1.087	-0.628	-1.287
F5	-1.087	-0.628	-1.287

	C1	Br2	F3	F4	F5
C1		1.9654	1.3361	1.3361	1.3361
Br2	1.9654		2.7281	2.7281	2.7281
F3	1.3361	2.7281		2.1748	2.1748
F4	1.3361	2.7281	2.1748		2.1748
F5	1.3361	2.7281	2.1748	2.1748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.981	Br2	C1	F4	109.981
Br2	C1	F5	109.981	F3	C1	F4	108.957
F3	C1	F5	108.957	F4	C1	F5	108.957

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B97D3/cc-pVQZ

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	0.514
2	Br	-0.047
3	F	-0.156
4	F	-0.156
5	F	-0.156

	x	y	z	Total
	0.000	0.000	0.234	0.234
CHELPG
AIM
ESP

<r²>	160.435
(<r²>)^1/2	12.666

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B97D3/cc-pVQZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)