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	hartrees
Energy at 0K	-499.491423
Energy at 298.15K	-499.492322
HF Energy	-499.491423
Nuclear repulsion energy	45.708183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3056	7.13
2	A'	1417	1357	8.23
3	A'	865	829	32.53
4	A'	226	216	69.02
5	A"	3339	3199	0.00
6	A"	1000	958	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.107	0.000
Cl2	-0.000	-0.580	0.000
H3	0.001	1.611	0.951
H4	0.001	1.611	-0.951

	C1	Cl2	H3	H4
C1		1.6870	1.0761	1.0761
Cl2	1.6870		2.3885	2.3885
H3	1.0761	2.3885		1.9014
H4	1.0761	2.3885	1.9014

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.937		Br2	C1	H4	117.937
H3	C1	H4	124.125

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

using model chemistry: mPW1PW91/cc-pV(T+d)Z

States and conformations

	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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Number	Element	Mulliken
1	C	-0.187
2	Cl	-0.062
3	H	0.124
4	H	0.124

	x	y	z	Total
	0.001	1.089	0.000	1.089
CHELPG
AIM
ESP

<r²>	31.687
(<r²>)^1/2	5.629

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

using model chemistry: mPW1PW91/cc-pV(T+d)Z

States and conformations

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