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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	-498.840000
Energy at 298.15K
HF Energy	-498.471904
Nuclear repulsion energy	45.474540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3271	4.77
2	A'	1452	1452	12.48
3	A'	872	872	33.87
4	A'	286	286	59.71
5	A"	3423	3423	0.47
6	A"	1024	1024	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.116	0.000
Cl2	-0.010	-0.583	0.000
H3	0.113	1.611	0.945
H4	0.113	1.611	-0.945

	C1	Cl2	H3	H4
C1		1.6994	1.0741	1.0741
Cl2	1.6994		2.3926	2.3926
H3	1.0741	2.3926		1.8905
H4	1.0741	2.3926	1.8905

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

using model chemistry: MP3=FULL/6-31G(2df,p)

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	-498.839966
Energy at 298.15K
HF Energy	-498.471724
Nuclear repulsion energy	45.515865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3279	3.70
2	A₁	1451	1451	12.74
3	A₁	876	876	32.56
4	B₁	204i	204i	67.39
5	B₂	3433	3433	0.86
6	B₂	1019	1019	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.583
H3	0.948	-1.617
H4	-0.948	-1.617

	C1	Cl2	H3	H4
C1		1.6968	1.0733	1.0733
Cl2	1.6968		2.3956	2.3956
H3	1.0733	2.3956		1.8961
H4	1.0733	2.3956	1.8961

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.455		Br2	C1	H4	117.455
H3	C1	H4	123.293

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.959		Br2	C1	H4	117.959
H3	C1	H4	124.082

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

using model chemistry: MP3=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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