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	hartrees
Energy at 0K	-2610.479342
Energy at 298.15K
HF Energy	-2610.479342
Nuclear repulsion energy	80.309872

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	3138	3086	4.22	108.88	0.12	0.22
2	A₁	1361	1338	18.41	3.09	0.63	0.77
3	A₁	692	681	17.18	9.44	0.22	0.37
4	B₁	136i	134i	84.81	0.30	0.75	0.86
5	B₂	3289	3234	0.00	59.94	0.75	0.86
6	B₂	906	891	1.89	4.62	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.491
Br2	0.000	0.370
H3	0.963	-1.998
H4	-0.963	-1.998

	C1	Br2	H3	H4
C1		1.8612	1.0880	1.0880
Br2	1.8612		2.5563	2.5563
H3	1.0880	2.5563		1.9254
H4	1.0880	2.5563	1.9254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.772		Br2	C1	H4	117.772
H3	C1	H4	124.456

All results from a given calculation for CH₂Br (bromomethyl radical)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	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	-0.364
2	Br	-0.035
3	H	0.199
4	H	0.199

	x	y	z	Total
	0.000	0.000	-0.900	0.900
CHELPG
AIM
ESP

<r²>	42.823
(<r²>)^1/2	6.544

All results from a given calculation for CH2Br (bromomethyl radical)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Br (bromomethyl radical)