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	hartrees
Energy at 0K	-499.464105
Energy at 298.15K
HF Energy	-499.464105
Nuclear repulsion energy	45.586846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3185	6.98
2	A₁	1419	1419	8.43
3	A₁	853	853	33.73
4	B₁	210	210	71.61
5	B₂	3336	3336	0.02
6	B₂	1001	1001	0.10

Atom	y (Å)	z (Å)
C1	0.000	-1.111
Cl2	0.000	0.582
H3	0.952	-1.613
H4	-0.952	-1.613

	C1	Cl2	H3	H4
C1		1.6927	1.0761	1.0761
Cl2	1.6927		2.3925	2.3925
H3	1.0761	2.3925		1.9032
H4	1.0761	2.3925	1.9032

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.833		Br2	C1	H4	117.833
H3	C1	H4	124.335

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: wB97X-D/cc-pCVTZ

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	-0.210
2	Cl	-0.050
3	H	0.130
4	H	0.130

	x	y	z	Total
	0.000	0.000	-1.112	1.112
CHELPG
AIM
ESP

<r²>	31.786
(<r²>)^1/2	5.638

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: wB97X-D/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)