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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	-498.811282
Energy at 298.15K
HF Energy	-498.471824
Nuclear repulsion energy	45.617748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3072	5.58
2	A'	1451	1364	12.00
3	A'	883	830	36.82
4	A'	335	315	58.64
5	A"	3424	3218	0.71
6	A"	1030	968	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.112	0.000
Cl2	-0.011	-0.581	0.000
H3	0.131	1.604	0.944
H4	0.131	1.604	-0.944

	C1	Cl2	H3	H4
C1		1.6929	1.0745	1.0745
Cl2	1.6929		2.3850	2.3850
H3	1.0745	2.3850		1.8885
H4	1.0745	2.3850	1.8885

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

using model chemistry: MP2=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	-498.811221
Energy at 298.15K
HF Energy	-498.471609
Nuclear repulsion energy	45.660603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3082	3.95
2	A₁	1450	1362	12.33
3	A₁	886	833	35.02
4	B₁	243i	228i	69.00
5	B₂	3438	3232	1.41
6	B₂	1023	962	0.08

Atom	y (Å)	z (Å)
C1	0.000	-1.109
Cl2	0.000	0.581
H3	0.948	-1.612
H4	-0.948	-1.612

	C1	Cl2	H3	H4
C1		1.6902	1.0733	1.0733
Cl2	1.6902		2.3892	2.3892
H3	1.0733	2.3892		1.8966
H4	1.0733	2.3892	1.8966

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.288		Br2	C1	H4	117.288
H3	C1	H4	123.005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.929		Br2	C1	H4	117.929
H3	C1	H4	124.142

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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