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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	-499.176340
Energy at 298.15K
HF Energy	-499.176340
Nuclear repulsion energy	45.088779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3093	6.38
2	A'	1396	1376	11.12
3	A'	841	829	34.20
4	A'	108	107	94.74
5	A"	3283	3236	0.43
6	A"	988	974	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.123	0.000
Cl2	0.000	-0.588	0.000
H3	-0.000	1.631	0.963
H4	-0.000	1.631	-0.963

	C1	Cl2	H3	H4
C1		1.7111	1.0887	1.0887
Cl2	1.7111		2.4194	2.4194
H3	1.0887	2.4194		1.9252
H4	1.0887	2.4194	1.9252

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

using model chemistry: PBEPBE/6-31G*

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	3137	3093	6.38
2	A₁	1396	1376	11.12
3	A₁	841	829	34.21
4	B₁	109	107	94.75
5	B₂	3283	3236	0.43
6	B₂	988	974	0.64

Atom	y (Å)	z (Å)
C1	0.000	-1.123
Cl2	0.000	0.588
H3	0.963	-1.631
H4	-0.963	-1.631

	C1	Cl2	H3	H4
C1		1.7112	1.0887	1.0887
Cl2	1.7112		2.4195	2.4195
H3	1.0887	2.4195		1.9254
H4	1.0887	2.4195	1.9254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.851		Br2	C1	H4	117.851
H3	C1	H4	124.298

Number	Element	Mulliken
1	C	-0.444
2	Cl	0.029
3	H	0.207
4	H	0.207

	x	y	z	Total
	-0.000	1.098	0.000	1.098
CHELPG
AIM
ESP

<r²>	32.191
(<r²>)^1/2	5.674

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

using model chemistry: PBEPBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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