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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	-499.379331
Energy at 298.15K
HF Energy	-499.379331
Nuclear repulsion energy	45.457504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3066	5.66
2	A'	1406	1351	10.83
3	A'	858	825	32.69
4	A'	110	106	67.04
5	A"	3345	3216	0.03
6	A"	990	952	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.114	0.000
Cl2	-0.000	-0.583	0.000
H3	0.000	1.618	0.955
H4	0.000	1.618	-0.955

	C1	Cl2	H3	H4
C1		1.6973	1.0797	1.0797
Cl2	1.6973		2.3994	2.3994
H3	1.0797	2.3994		1.9099
H4	1.0797	2.3994	1.9099

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

using model chemistry: B3PW91/6-31G(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	3189	3066	5.66
2	A₁	1405	1351	10.81
3	A₁	858	825	32.71
4	B₁	109	104	67.06
5	B₂	3346	3216	0.03
6	B₂	991	952	0.10

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.583
H3	0.955	-1.617
H4	-0.955	-1.617

	C1	Cl2	H3	H4
C1		1.6972	1.0797	1.0797
Cl2	1.6972		2.3990	2.3990
H3	1.0797	2.3990		1.9103
H4	1.0797	2.3990	1.9103

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.816		Br2	C1	H4	117.816
H3	C1	H4	124.368

Number	Element	Mulliken
1	C	-0.307
2	Cl	-0.062
3	H	0.184
4	H	0.184

	x	y	z	Total
	0.000	1.170	0.000	1.170
CHELPG
AIM
ESP

<r²>	31.750
(<r²>)^1/2	5.635

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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