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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	-498.870735
Energy at 298.15K
HF Energy	-498.508117
Nuclear repulsion energy	45.588741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3234	5.86
2	A'	1455	1455	10.99
3	A'	872	872	32.20
4	A'	76	76	67.94
5	A"	3384	3384	0.67
6	A"	1020	1020	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.111	0.000
Cl2	0.000	-0.582	0.000
H3	-0.000	1.615	0.948
H4	-0.000	1.615	-0.948

	C1	Cl2	H3	H4
C1		1.6933	1.0735	1.0735
Cl2	1.6933		2.3930	2.3930
H3	1.0735	2.3930		1.8957
H4	1.0735	2.3930	1.8957

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

using model chemistry: MP3/6-311+G(3df,2p)

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	3234	3234	5.85
2	A₁	1455	1455	10.99
3	A₁	872	872	32.23
4	B₁	73	73	67.95
5	B₂	3384	3384	0.67
6	B₂	1020	1020	0.02

Atom	y (Å)	z (Å)
C1	0.000	-1.111
Cl2	0.000	0.582
H3	0.948	-1.615
H4	-0.948	-1.615

	C1	Cl2	H3	H4
C1		1.6935	1.0735	1.0735
Cl2	1.6935		2.3930	2.3930
H3	1.0735	2.3930		1.8960
H4	1.0735	2.3930	1.8960

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.998		Br2	C1	H4	117.998
H3	C1	H4	124.003

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.983		Br2	C1	H4	117.983
H3	C1	H4	124.034

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

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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