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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²A₁

	hartrees
Energy at 0K	-2608.851916
Energy at 298.15K	-2608.855469
HF Energy	-2608.720548
Nuclear repulsion energy	77.902913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3070	4.41
2	A'	1415	1363	30.22
3	A'	615	592	14.87
4	A'	133	128	104.99
5	A"	3347	3225	0.94
6	A"	924	891	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.547	0.000
Br2	0.000	-0.382	0.000
H3	-0.000	2.047	0.962
H4	-0.000	2.047	-0.962

	C1	Br2	H3	H4
C1		1.9294	1.0846	1.0846
Br2	1.9294		2.6132	2.6132
H3	1.0846	2.6132		1.9248
H4	1.0846	2.6132	1.9248

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

using model chemistry: QCISD/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3070	4.40
2	A₁	1415	1363	30.28
3	A₁	614	592	14.91
4	B₁	128	124	105.03
5	B₂	3347	3225	0.92
6	B₂	924	891	1.46

Atom	y (Å)	z (Å)
C1	0.000	-1.547
Br2	0.000	0.382
H3	0.963	-2.047
H4	-0.963	-2.047

	C1	Br2	H3	H4
C1		1.9297	1.0846	1.0846
Br2	1.9297		2.6131	2.6131
H3	1.0846	2.6131		1.9254
H4	1.0846	2.6131	1.9254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.458		Br2	C1	H4	117.458
H3	C1	H4	125.084

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.423		Br2	C1	H4	117.423
H3	C1	H4	125.154

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

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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