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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.443493
Energy at 298.15K
HF Energy	-499.443493
Nuclear repulsion energy	45.530632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3063	5.46
2	A'	1415	1351	10.93
3	A'	866	827	33.03
4	A'	101	96	66.56
5	A"	3365	3212	0.10
6	A"	996	951	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.112	0.000
Cl2	0.000	-0.583	0.000
H3	-0.000	1.615	0.953
H4	-0.000	1.615	-0.953

	C1	Cl2	H3	H4
C1		1.6945	1.0782	1.0782
Cl2	1.6945		2.3957	2.3957
H3	1.0782	2.3957		1.9070
H4	1.0782	2.3957	1.9070

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3063	5.46
2	A₁	1415	1351	10.91
3	A₁	867	827	33.04
4	B₁	100	96	66.57
5	B₂	3365	3212	0.10
6	B₂	997	952	0.09

Atom	y (Å)	z (Å)
C1	0.000	-1.112
Cl2	0.000	0.582
H3	0.954	-1.615
H4	-0.954	-1.615

	C1	Cl2	H3	H4
C1		1.6944	1.0782	1.0782
Cl2	1.6944		2.3955	2.3955
H3	1.0782	2.3955		1.9073
H4	1.0782	2.3955	1.9073

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.829		Br2	C1	H4	117.829
H3	C1	H4	124.343

Number	Element	Mulliken
1	C	-0.311
2	Cl	-0.063
3	H	0.187
4	H	0.187

	x	y	z	Total
	-0.000	1.191	0.000	1.191
CHELPG
AIM
ESP

<r²>	31.682
(<r²>)^1/2	5.629

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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