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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	-499.072823
Energy at 298.15K
HF Energy	-498.509078
Nuclear repulsion energy	45.586986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3207	3207
2	A'	1453	1453
3	A'	860	860
4	A'	177	177
5	A"	3354	3354
6	A"	1016	1016

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.111	0.000
Cl2	0.000	-0.582	0.000
H3	-0.001	1.615	0.947
H4	-0.001	1.615	-0.947

	C1	Cl2	H3	H4
C1		1.6936	1.0730	1.0730
Cl2	1.6936		2.3929	2.3929
H3	1.0730	2.3929		1.8949
H4	1.0730	2.3929	1.8949

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

using model chemistry: MP4=FULL/Def2TZVPP

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	3207	3207
2	A₁	1453	1453
3	A₁	859	859
4	B₁	173	173
5	B₂	3354	3354
6	B₂	1016	1016

Atom	y (Å)	z (Å)
C1	0.000	-1.112
Cl2	0.000	0.582
H3	0.947	-1.615
H4	-0.947	-1.615

	C1	Cl2	H3	H4
C1		1.6940	1.0730	1.0730
Cl2	1.6940		2.3932	2.3932
H3	1.0730	2.3932		1.8947
H4	1.0730	2.3932	1.8947

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.998		Br2	C1	H4	117.998
H3	C1	H4	124.005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.000		Br2	C1	H4	118.000
H3	C1	H4	123.999

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

using model chemistry: MP4=FULL/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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