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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	-499.004056
Energy at 298.15K
HF Energy	-498.508067
Nuclear repulsion energy	45.581446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3194	3194
2	A'	1434	1434
3	A'	865	865
4	A'	137	137
5	A"	3341	3341
6	A"	1005	1005

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.111	0.000
Cl2	0.000	-0.582	0.000
H3	-0.001	1.616	0.950
H4	-0.001	1.616	-0.950

	C1	Cl2	H3	H4
C1		1.6928	1.0757	1.0757
Cl2	1.6928		2.3943	2.3943
H3	1.0757	2.3943		1.8995
H4	1.0757	2.3943	1.8995

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

using model chemistry: QCISD(T)=FULL/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)
1	A₁	3194	3194
2	A₁	1435	1435
3	A₁	865	865
4	B₁	142	142
5	B₂	3340	3340
6	B₂	1006	1006

Atom	y (Å)	z (Å)
C1	0.000	-1.111
Cl2	0.000	0.582
H3	0.950	-1.616
H4	-0.950	-1.616

	C1	Cl2	H3	H4
C1		1.6931	1.0758	1.0758
Cl2	1.6931		2.3944	2.3944
H3	1.0758	2.3944		1.9000
H4	1.0758	2.3944	1.9000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.005		Br2	C1	H4	118.005
H3	C1	H4	123.989

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.983		Br2	C1	H4	117.983
H3	C1	H4	124.034

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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