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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	-498.942237
Energy at 298.15K
HF Energy	-498.516229
Nuclear repulsion energy	45.576120

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.112	0.000
Cl2	0.000	-0.583	0.000
H3	-0.000	1.615	0.945
H4	-0.000	1.615	-0.945

	C1	Cl2	H3	H4
C1		1.6951	1.0704	1.0704
Cl2	1.6951		2.3924	2.3924
H3	1.0704	2.3924		1.8899
H4	1.0704	2.3924	1.8899

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.014		Br2	C1	H4	118.014
H3	C1	H4	123.971

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

using model chemistry: CCSD=FULL/aug-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)	IR Intensities (km mol^-1)
1	A₁	3243	3084	6.48
2	A₁	1435	1364	11.42
3	A₁	865	823	29.40
4	B₁	81	77	65.68
5	B₂	3345	3181	0.25
6	B₂	997	948	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.112
Cl2	0.000	0.583
H3	0.945	-1.615
H4	-0.945	-1.615

	C1	Cl2	H3	H4
C1		1.6950	1.0702	1.0702
Cl2	1.6950		2.3919	2.3919
H3	1.0702	2.3919		1.8901
H4	1.0702	2.3919	1.8901

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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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