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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	-499.227629
Energy at 298.15K
HF Energy	-499.227629
Nuclear repulsion energy	45.472741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3099	3099	6.14	113.01	0.08	0.14
2	A'	1365	1365	6.41	1.19	0.75	0.86
3	A'	842	842	27.47	7.78	0.10	0.18
4	A'	246	246	70.59	1.04	0.75	0.86
5	A"	3244	3244	0.05	48.66	0.75	0.86
6	A"	969	969	0.16	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.112	0.000
Cl2	0.000	-0.583	0.000
H3	-0.001	1.619	0.959
H4	-0.001	1.619	-0.959

	C1	Cl2	H3	H4
C1		1.6947	1.0845	1.0845
Cl2	1.6947		2.4016	2.4016
H3	1.0845	2.4016		1.9171
H4	1.0845	2.4016	1.9171

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3100	3100	6.13	112.90	0.08	0.14
2	A₁	1364	1364	6.38
3	A₁	842	842	27.51
4	B₁	243	243	70.64
5	B₂	3245	3245	0.05
6	B₂	969	969	0.16

Atom	y (Å)	z (Å)
C1	0.000	-1.112
Cl2	0.000	0.583
H3	0.959	-1.618
H4	-0.959	-1.618

	C1	Cl2	H3	H4
C1		1.6947	1.0844	1.0844
Cl2	1.6947		2.4009	2.4009
H3	1.0844	2.4009		1.9178
H4	1.0844	2.4009	1.9178

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.887		Br2	C1	H4	117.887
H3	C1	H4	124.226

Number	Element	Mulliken
1	C	-0.222
2	Cl	-0.113
3	H	0.167
4	H	0.167

	x	y	z	Total
	-0.001	0.936	0.000	0.936
CHELPG
AIM
ESP

<r²>	32.152
(<r²>)^1/2	5.670

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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