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	hartrees
Energy at 0K	-456.180240
Energy at 298.15K
HF Energy	-456.180240
Nuclear repulsion energy	59.267338

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	3169	3169	4.56	119.32	0.11	0.20
2	A₁	1378	1378	19.83	0.67	0.54	0.70
3	A₁	694	694	17.13	11.03	0.18	0.31
4	B₁	100	100	68.66	0.01	0.75	0.86
5	B₂	3326	3326	0.44	55.52	0.75	0.86
6	B₂	922	922	1.29	2.37	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.490
Br2	0.000	0.369
H3	0.953	-1.989
H4	-0.953	-1.989

	C1	Br2	H3	H4
C1		1.8597	1.0754	1.0754
Br2	1.8597		2.5437	2.5437
H3	1.0754	2.5437		1.9054
H4	1.0754	2.5437	1.9054

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.638		Br2	C1	H4	117.638
H3	C1	H4	124.724

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

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

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	-0.291
2	Br	0.014
3	H	0.138
4	H	0.138

	x	y	z	Total
	0.000	0.000	-0.887	0.887
CHELPG
AIM
ESP

<r²>	41.459
(<r²>)^1/2	6.439

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

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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