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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	-498.959978
Energy at 298.15K
HF Energy	-498.516409
Nuclear repulsion energy	45.538533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3237	3237
2	A'	1431	1431
3	A'	860	860
4	A'	130	130
5	A"	3334	3334
6	A"	994	994

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.114	0.000
Cl2	0.000	-0.583	0.000
H3	-0.002	1.615	0.947
H4	-0.002	1.615	-0.947

	C1	Cl2	H3	H4
C1		1.6966	1.0713	1.0713
Cl2	1.6966		2.3935	2.3935
H3	1.0713	2.3935		1.8930
H4	1.0713	2.3935	1.8930

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

using model chemistry: MP4=FULL/daug-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)
1	A₁	3238	3238
2	A₁	1431	1431
3	A₁	861	861
4	B₁	121	121
5	B₂	3335	3335
6	B₂	993	993

Atom	y (Å)	z (Å)
C1	0.000	-1.113
Cl2	0.000	0.583
H3	0.946	-1.615
H4	-0.946	-1.615

	C1	Cl2	H3	H4
C1		1.6963	1.0712	1.0712
Cl2	1.6963		2.3934	2.3934
H3	1.0712	2.3934		1.8924
H4	1.0712	2.3934	1.8924

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

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.951		Br2	C1	H4	117.951
H3	C1	H4	124.099

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

using model chemistry: MP4=FULL/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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