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	hartrees
Energy at 0K	-2613.333852
Energy at 298.15K
HF Energy	-2613.333852
Nuclear repulsion energy	80.717939

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	3164	3164	4.97	123.00	0.11	0.19
2	A₁	1387	1387	19.68	0.59	0.70	0.83
3	A₁	703	703	17.96	9.83	0.18	0.31
4	B₁	52i	52i	66.99	0.25	0.75	0.86
5	B₂	3322	3322	0.28	57.63	0.75	0.86
6	B₂	925	925	1.03	1.47	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.485
Br2	0.000	0.368
H3	0.954	-1.986
H4	-0.954	-1.986

	C1	Br2	H3	H4
C1		1.8533	1.0776	1.0776
Br2	1.8533		2.5398	2.5398
H3	1.0776	2.5398		1.9087
H4	1.0776	2.5398	1.9087

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.671		Br2	C1	H4	117.671
H3	C1	H4	124.658

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.171
2	Br	-0.029
3	H	0.100
4	H	0.100

	x	y	z	Total
	0.000	0.000	-1.041	1.041
CHELPG
AIM
ESP

<r²>	42.756
(<r²>)^1/2	6.539

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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