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	hartrees
Energy at 0K	-499.493604
Energy at 298.15K
HF Energy	-499.493604
Nuclear repulsion energy	45.682825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3189	7.14
2	A₁	1415	1415	8.30
3	A₁	862	862	32.71
4	B₁	222	222	69.23
5	B₂	3340	3340	0.01
6	B₂	999	999	0.13

Atom	y (Å)	z (Å)
C1	0.000	-1.108
Cl2	0.000	0.580
H3	0.951	-1.611
H4	-0.951	-1.611

	C1	Cl2	H3	H4
C1		1.6883	1.0760	1.0760
Cl2	1.6883		2.3888	2.3888
H3	1.0760	2.3888		1.9024
H4	1.0760	2.3888	1.9024

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.871		Br2	C1	H4	117.871
H3	C1	H4	124.258

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

using model chemistry: mPW1PW91/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	-0.188
2	Cl	-0.061
3	H	0.125
4	H	0.125

	x	y	z	Total
	0.000	0.000	-1.087	1.087
CHELPG
AIM
ESP

<r²>	31.701
(<r²>)^1/2	5.630

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

using model chemistry: mPW1PW91/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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