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	hartrees
Energy at 0K	-2611.464176
Energy at 298.15K
HF Energy	-2611.464176
Nuclear repulsion energy	80.509259

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	3308	3005	7.50	116.85	0.09	0.16
2	A₁	1492	1355	31.90	0.84	0.09	0.17
3	A₁	723	657	17.75	13.67	0.18	0.31
4	B₁	304i	276i	55.91	0.00	0.75	0.86
5	B₂	3466	3148	0.63	52.21	0.75	0.86
6	B₂	989	899	0.45	0.96	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.492
Br2	0.000	0.369
H3	0.943	-1.990
H4	-0.943	-1.990

	C1	Br2	H3	H4
C1		1.8615	1.0667	1.0667
Br2	1.8615		2.5410	2.5410
H3	1.0667	2.5410		1.8868
H4	1.0667	2.5410	1.8868

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.824		Br2	C1	H4	117.824
H3	C1	H4	124.351

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

using model chemistry: HF/cc-pVQZ

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	-0.216
2	Br	-0.052
3	H	0.134
4	H	0.134

	x	y	z	Total
	0.000	0.000	-1.452	1.452
CHELPG
AIM
ESP

<r²>	42.985
(<r²>)^1/2	6.556

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

using model chemistry: HF/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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