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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	-499.213505
Energy at 298.15K
HF Energy	-499.213505
Nuclear repulsion energy	45.117112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3074	9.96
2	A'	1380	1366	8.48
3	A'	829	821	35.28
4	A'	102	101	99.92
5	A"	3258	3224	1.18
6	A"	987	977	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.123	0.000
Cl2	-0.001	-0.588	0.000
H3	0.008	1.627	0.962
H4	0.008	1.627	-0.962

	C1	Cl2	H3	H4
C1		1.7110	1.0863	1.0863
Cl2	1.7110		2.4151	2.4151
H3	1.0863	2.4151		1.9245
H4	1.0863	2.4151	1.9245

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

using model chemistry: PBEPBE/6-311G*

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	3106	3073	9.91
2	A₁	1380	1365	8.48
3	A₁	828	820	35.36
4	B₁	95	94	100.04
5	B₂	3258	3224	1.14
6	B₂	987	977	1.38

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.588
H3	0.963	-1.627
H4	-0.963	-1.627

	C1	Cl2	H3	H4
C1		1.7115	1.0864	1.0864
Cl2	1.7115		2.4149	2.4149
H3	1.0864	2.4149		1.9256
H4	1.0864	2.4149	1.9256

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.648		Br2	C1	H4	117.648
H3	C1	H4	124.696

Number	Element	Mulliken
1	C	-0.536
2	Cl	0.008
3	H	0.264
4	H	0.264

	x	y	z	Total
	0.017	1.095	0.000	1.095
CHELPG
AIM
ESP

	x	y	z
x	1.706	0.003	0.000
y	0.003	4.724	0.000
z	0.000	0.000	2.327

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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