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	hartrees
Energy at 0K	-2610.227509
Energy at 298.15K
HF Energy	-2610.189955
Nuclear repulsion energy	78.713865

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	3243	3243	3.72	113.10	0.12	0.21
2	A₁	1426	1426	28.65	1.18	0.73	0.84
3	A₁	643	643	22.14	10.73	0.36	0.53
4	B₁	166	166	123.96	0.35	0.75	0.86
5	B₂	3414	3414	0.19	56.40	0.75	0.86
6	B₂	942	942	1.94	9.14	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.531
Br2	0.000	0.378
H3	0.957	-2.025
H4	-0.957	-2.025

	C1	Br2	H3	H4
C1		1.9087	1.0771	1.0771
Br2	1.9087		2.5866	2.5866
H3	1.0771	2.5866		1.9140
H4	1.0771	2.5866	1.9140

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.318		Br2	C1	H4	117.318
H3	C1	H4	125.363

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

using model chemistry: B2PLYP/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	-0.482
2	Br	0.085
3	H	0.199
4	H	0.199

	x	y	z	Total
	0.000	0.000	-1.219	1.219
CHELPG
AIM
ESP

<r²>	44.212
(<r²>)^1/2	6.649

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

using model chemistry: B2PLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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