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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	-499.403706
Energy at 298.15K
HF Energy	-499.403706
Nuclear repulsion energy	44.700416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3094	6.31
2	A'	1384	1376	12.93
3	A'	794	790	37.87
4	A'	159	158	103.06
5	A"	3264	3247	0.12
6	A"	977	972	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.137	0.000
Cl2	0.000	-0.594	0.000
H3	-0.000	1.639	0.964
H4	-0.000	1.639	-0.964

	C1	Cl2	H3	H4
C1		1.7307	1.0872	1.0872
Cl2	1.7307		2.4323	2.4323
H3	1.0872	2.4323		1.9285
H4	1.0872	2.4323	1.9285

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

using model chemistry: BLYP/6-31+G**

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	3110	3094	6.30
2	A₁	1384	1376	12.94
3	A₁	794	790	37.88
4	B₁	159	158	103.06
5	B₂	3264	3247	0.12
6	B₂	977	972	0.69

Atom	y (Å)	z (Å)
C1	0.000	-1.137
Cl2	0.000	0.594
H3	0.964	-1.639
H4	-0.964	-1.639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.518		Br2	C1	H4	117.518
H3	C1	H4	124.963

Number	Element	Mulliken
1	C	-0.415
2	Cl	0.048
3	H	0.184
4	H	0.184

	x	y	z	Total
	-0.001	1.049	0.000	1.049
CHELPG
AIM
ESP

<r²>	32.983
(<r²>)^1/2	5.743

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

using model chemistry: BLYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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