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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	-499.496309
Energy at 298.15K	-499.497150
HF Energy	-499.496309
Nuclear repulsion energy	45.326365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3067	6.15
2	A'	1410	1365	10.06
3	A'	828	801	32.63
4	A'	194	188	67.89
5	A"	3319	3211	0.13
6	A"	993	961	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.125	0.000
Cl2	-0.009	-0.587	0.000
H3	0.108	1.618	0.950
H4	0.108	1.618	-0.950

	C1	Cl2	H3	H4
C1		1.7121	1.0770	1.0770
Cl2	1.7121		2.4042	2.4042
H3	1.0770	2.4042		1.9001
H4	1.0770	2.4042	1.9001

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	3169	3066	6.15	117.17	0.08	0.14
2	A₁	1411	1365	10.07
3	A₁	828	801	32.61
4	B₁	196	189	67.87
5	B₂	3318	3210	0.13
6	B₂	993	961	0.05

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.952	-1.620
H4	-0.952	-1.620

	C1	Cl2	H3	H4
C1		1.7053	1.0755	1.0755
Cl2	1.7053		2.4021	2.4021
H3	1.0755	2.4021		1.9042
H4	1.0755	2.4021	1.9042

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.263		Br2	C1	H4	117.263
H3	C1	H4	123.804

Number	Element	Mulliken
1	C	-0.667
2	Cl	0.002
3	H	0.333
4	H	0.333

	x	y	z	Total
	0.000	1.078	0.000	1.078
CHELPG
AIM
ESP

<r²>	32.263
(<r²>)^1/2	5.680

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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