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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	-498.790286
Energy at 298.15K
HF Energy	-498.496945
Nuclear repulsion energy	45.222514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3202	8.53
2	A'	1460	1460	14.56
3	A'	862	862	34.75
4	A'	192	192	75.79
5	A"	3351	3351	0.56
6	A"	1033	1033	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.122	0.000
Cl2	-0.007	-0.587	0.000
H3	0.077	1.622	0.953
H4	0.077	1.622	-0.953

	C1	Cl2	H3	H4
C1		1.7087	1.0798	1.0798
Cl2	1.7087		2.4070	2.4070
H3	1.0798	2.4070		1.9068
H4	1.0798	2.4070	1.9068

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

using model chemistry: CCSD/6-311G**

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	-498.790279
Energy at 298.15K
HF Energy	-498.496864
Nuclear repulsion energy	45.233165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3205	7.98
2	A₁	1460	1460	14.75
3	A₁	863	863	34.15
4	B₁	136i	136i	80.53
5	B₂	3355	3355	0.40
6	B₂	1031	1031	0.48

Atom	y (Å)	z (Å)
C1	0.000	-1.121
Cl2	0.000	0.587
H3	0.955	-1.625
H4	-0.955	-1.625

	C1	Cl2	H3	H4
C1		1.7079	1.0795	1.0795
Cl2	1.7079		2.4089	2.4089
H3	1.0795	2.4089		1.9094
H4	1.0795	2.4089	1.9094

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.577		Br2	C1	H4	117.577
H3	C1	H4	124.005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.817		Br2	C1	H4	117.817
H3	C1	H4	124.367

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

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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