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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	-498.747640
Energy at 298.15K
HF Energy	-498.466276
Nuclear repulsion energy	45.267865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3077	8.05
2	A'	1484	1403	17.83
3	A'	866	819	33.40
4	A'	109	103	91.66
5	A"	3405	3220	0.12
6	A"	1037	980	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.121	0.000
Cl2	-0.004	-0.587	0.000
H3	0.043	1.625	0.950
H4	0.043	1.625	-0.950

	C1	Cl2	H3	H4
C1		1.7074	1.0760	1.0760
Cl2	1.7074		2.4071	2.4071
H3	1.0760	2.4071		1.8992
H4	1.0760	2.4071	1.8992

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

using model chemistry: QCISD/6-31+G**

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	-498.747639
Energy at 298.15K
HF Energy	-498.466256
Nuclear repulsion energy	45.271104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3079	7.88
2	A₁	1484	1403	17.93
3	A₁	866	819	33.18
4	B₁	77i	73i	93.68
5	B₂	3407	3221	0.10
6	B₂	1036	979	0.16

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.587
H3	0.950	-1.626
H4	-0.950	-1.626

	C1	Cl2	H3	H4
C1		1.7071	1.0759	1.0759
Cl2	1.7071		2.4078	2.4078
H3	1.0759	2.4078		1.8996
H4	1.0759	2.4078	1.8996

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.928		Br2	C1	H4	117.928
H3	C1	H4	123.887

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.017		Br2	C1	H4	118.017
H3	C1	H4	123.965

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

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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