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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	-499.490218
Energy at 298.15K
HF Energy	-499.490218
Nuclear repulsion energy	45.471125

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'	3170	3170	6.82	114.14	0.11	0.20
2	A'	1415	1415	9.66	1.26	0.64	0.78
3	A'	835	835	33.29	7.34	0.21	0.35
4	A'	228	228	74.68	0.09	0.75	0.86
5	A"	3319	3319	0.00	49.56	0.75	0.86
6	A"	996	996	0.15	2.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.114	0.000
Cl2	-0.000	-0.584	0.000
H3	0.000	1.617	0.951
H4	0.000	1.617	-0.951

	C1	Cl2	H3	H4
C1		1.6980	1.0760	1.0760
Cl2	1.6980		2.3977	2.3977
H3	1.0760	2.3977		1.9025
H4	1.0760	2.3977	1.9025

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	3169	6.84	114.21	0.11	0.20
2	A₁	1416	1416	9.66
3	A₁	836	836	33.24
4	B₁	231	231	74.66
5	B₂	3319	3319	0.00
6	B₂	996	996	0.16

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.584
H3	0.951	-1.618
H4	-0.951	-1.618

	C1	Cl2	H3	H4
C1		1.6977	1.0760	1.0760
Cl2	1.6977		2.3977	2.3977
H3	1.0760	2.3977		1.9021
H4	1.0760	2.3977	1.9021

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.865		Br2	C1	H4	117.865
H3	C1	H4	124.270

Number	Element	Mulliken
1	C	-0.199
2	Cl	-0.057
3	H	0.128
4	H	0.128

	x	y	z	Total
	0.000	1.016	0.000	1.016
CHELPG
AIM
ESP

<r²>	32.031
(<r²>)^1/2	5.660

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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