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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.813133
Energy at 298.15K
HF Energy	-498.492887
Nuclear repulsion energy	45.397190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3063	9.83
2	A'	1475	1397	10.55
3	A'	875	829	40.18
4	A'	290	275	86.06
5	A"	3390	3211	0.13
6	A"	1051	995	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.118	0.000
Cl2	-0.010	-0.584	0.000
H3	0.112	1.612	0.949
H4	0.112	1.612	-0.949

	C1	Cl2	H3	H4
C1		1.7020	1.0770	1.0770
Cl2	1.7020		2.3958	2.3958
H3	1.0770	2.3958		1.8982
H4	1.0770	2.3958	1.8982

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

using model chemistry: MP2=FULL/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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	hartrees
Energy at 0K	-498.813100
Energy at 298.15K
HF Energy	-498.492697
Nuclear repulsion energy	45.423022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3071	8.51
2	A₁	1473	1395	10.83
3	A₁	877	831	38.90
4	B₁	214i	202i	98.09
5	B₂	3402	3222	0.01
6	B₂	1045	990	1.01

Atom	y (Å)	z (Å)
C1	0.000	-1.116
Cl2	0.000	0.584
H3	0.952	-1.617
H4	-0.952	-1.617

	C1	Cl2	H3	H4
C1		1.7004	1.0761	1.0761
Cl2	1.7004		2.3987	2.3987
H3	1.0761	2.3987		1.9045
H4	1.0761	2.3987	1.9045

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.325		Br2	C1	H4	117.325
H3	C1	H4	123.575

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.758		Br2	C1	H4	117.758
H3	C1	H4	124.483

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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