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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	-498.918888
Energy at 298.15K
HF Energy	-498.522486
Nuclear repulsion energy	45.533298

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.113	0.000
Cl2	0.000	-0.583	0.000
H3	-0.000	1.614	0.950
H4	-0.000	1.614	-0.950

	C1	Cl2	H3	H4
C1		1.6959	1.0741	1.0741
Cl2	1.6959		2.3938	2.3938
H3	1.0741	2.3938		1.8999
H4	1.0741	2.3938	1.8999

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.821		Br2	C1	H4	117.821
H3	C1	H4	124.357

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

using model chemistry: CCSD/aug-cc-pVQZ

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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Atom	y (Å)	z (Å)
C1	0.000	-1.113
Cl2	0.000	0.583
H3	0.950	-1.615
H4	-0.950	-1.615

	C1	Cl2	H3	H4
C1		1.6953	1.0742	1.0742
Cl2	1.6953		2.3938	2.3938
H3	1.0742	2.3938		1.8993
H4	1.0742	2.3938	1.8993

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

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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