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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	-499.495044
Energy at 298.15K
HF Energy	-499.495044
Nuclear repulsion energy	45.328136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3064	6.87
2	A'	1411	1364	10.14
3	A'	830	802	33.69
4	A'	186	180	70.96
5	A"	3321	3210	0.00
6	A"	994	961	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.119	0.000
Cl2	-0.000	-0.586	0.000
H3	0.000	1.620	0.952
H4	0.000	1.620	-0.952

	C1	Cl2	H3	H4
C1		1.7051	1.0756	1.0756
Cl2	1.7051		2.4020	2.4020
H3	1.0756	2.4020		1.9044
H4	1.0756	2.4020	1.9044

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

using model chemistry: B3LYP/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)
1	A₁	3170	3064	6.87
2	A₁	1411	1364	10.15
3	A₁	830	802	33.68
4	B₁	186	180	70.96
5	B₂	3321	3210	0.00
6	B₂	994	961	0.10

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.952	-1.620
H4	-0.952	-1.620

	C1	Cl2	H3	H4
C1		1.7051	1.0755	1.0755
Cl2	1.7051		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	117.707		Br2	C1	H4	117.707
H3	C1	H4	124.585

Number	Element	Mulliken
1	C	-0.221
2	Cl	-0.051
3	H	0.136
4	H	0.136

	x	y	z	Total
	0.001	1.077	0.000	1.077
CHELPG
AIM
ESP

<r²>	32.141
(<r²>)^1/2	5.669

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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