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	hartrees
Energy at 0K	-2600.347640
Energy at 298.15K
HF Energy	-2600.347640
Nuclear repulsion energy	78.583609

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	3135	3106	3.08	101.73	0.12	0.21
2	A₁	1365	1352	21.00	1.65	0.65	0.79
3	A₁	668	662	20.82	9.92	0.37	0.54
4	B₁	209	207	146.88	0.07	0.75	0.86
5	B₂	3299	3269	0.43	53.40	0.75	0.86
6	B₂	890	882	2.95	8.74	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.531
Br2	0.000	0.379
H3	0.965	-2.030
H4	-0.965	-2.030

	C1	Br2	H3	H4
C1		1.9099	1.0862	1.0862
Br2	1.9099		2.5944	2.5944
H3	1.0862	2.5944		1.9304
H4	1.0862	2.5944	1.9304

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.304		Br2	C1	H4	117.304
H3	C1	H4	125.392

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.662
2	Br	0.157
3	H	0.252
4	H	0.252

	x	y	z	Total
	0.000	0.000	-0.769	0.769
CHELPG
AIM
ESP

<r²>	44.172
(<r²>)^1/2	6.646

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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