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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	-498.053026
Energy at 298.15K
HF Energy	-498.053026
Nuclear repulsion energy	45.604752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3070	3.00
2	A'	1373	1347	5.44
3	A'	882	866	31.09
4	A'	270	265	103.76
5	A"	3279	3217	0.14
6	A"	979	961	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	-1.106	0.000
Cl2	-0.000	0.581	0.000
H3	0.000	-1.616	0.963
H4	0.000	-1.616	-0.963

	C1	Cl2	H3	H4
C1		1.6867	1.0895	1.0895
Cl2	1.6867		2.3986	2.3986
H3	1.0895	2.3986		1.9252
H4	1.0895	2.3986	1.9252

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

using model chemistry: LSDA/6-31G**

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3070	3.01
2	A₁	1373	1347	5.44
3	A₁	883	866	31.07
4	B₁	271	266	103.74
5	B₂	3278	3217	0.14
6	B₂	980	961	1.10

	C1	Cl2	H3	H4
C1		1.6865	1.0895	1.0895
Cl2	1.6865		2.3987	2.3987
H3	1.0895	2.3987		1.9250
H4	1.0895	2.3987	1.9250

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.926		Br2	C1	H4	117.926
H3	C1	H4	124.148

Number	Element	Mulliken
1	C	-0.421
2	Cl	0.048
3	H	0.187
4	H	0.187

	x	y	z	Total
	0.000	-0.968	0.000	0.968
CHELPG
AIM
ESP

<r²>	31.729
(<r²>)^1/2	5.633

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

using model chemistry: LSDA/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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