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	hartrees
Energy at 0K	-78.142399
Energy at 298.15K
HF Energy	-78.142399
Nuclear repulsion energy	57.658016

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	297	285	1.57	23.43	0.01	0.02
2	A₁	235	226	0.71	10.14	0.30	0.47
3	E	697	670	193.83	2.65	0.75	0.86
3	E	697	670	193.86	2.65	0.75	0.86
4	E	154	148	0.07	7.40	0.75	0.86
4	E	154	148	0.07	7.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.323
Br2	0.000	1.917	-0.018
Br3	1.661	-0.959	-0.018
Br4	-1.661	-0.959	-0.018

	C1	Br2	Br3	Br4
C1		1.9476	1.9476	1.9476
Br2	1.9476		3.3212	3.3212
Br3	1.9476	3.3212		3.3212
Br4	1.9476	3.3212	3.3212

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	Br3	117.001		Br2	C1	Br4	117.001
Br3	C1	Br4	117.001

All results from a given calculation for CBr₃ (tribromomethyl radical)

using model chemistry: B3LYP/SDD

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.462
2	Br	0.154
3	Br	0.154
4	Br	0.154

	x	y	z	Total
	0.000	0.000	-0.516	0.516
CHELPG
AIM
ESP

<r²>	109.009
(<r²>)^1/2	10.441

All results from a given calculation for CBr3 (tribromomethyl radical)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CBr₃ (tribromomethyl radical)