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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	-498.880874
Energy at 298.15K
HF Energy	-498.515298
Nuclear repulsion energy	45.444574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3059	6.15
2	A'	1454	1374	12.34
3	A'	862	814	33.44
4	A'	74	69	68.50
5	A"	3390	3203	0.20
6	A"	1015	959	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.116	0.000
Cl2	-0.001	-0.584	0.000
H3	0.006	1.618	0.948
H4	0.006	1.618	-0.948

	C1	Cl2	H3	H4
C1		1.7005	1.0726	1.0726
Cl2	1.7005		2.3977	2.3977
H3	1.0726	2.3977		1.8957
H4	1.0726	2.3977	1.8957

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

using model chemistry: MP3/cc-pVTZ

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	3238	3059	6.16
2	A₁	1455	1374	12.34
3	A₁	862	815	33.42
4	B₁	77	73	68.54
5	B₂	3390	3202	0.20
6	B₂	1015	959	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.116
Cl2	0.000	0.584
H3	0.948	-1.618
H4	-0.948	-1.618

	C1	Cl2	H3	H4
C1		1.7004	1.0726	1.0726
Cl2	1.7004		2.3978	2.3978
H3	1.0726	2.3978		1.8956
H4	1.0726	2.3978	1.8956

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.901		Br2	C1	H4	117.901
H3	C1	H4	124.194

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.916		Br2	C1	H4	117.916
H3	C1	H4	124.169

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

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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