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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	-499.009794
Energy at 298.15K
HF Energy	-498.522458
Nuclear repulsion energy	45.659859

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.110	0.000
Cl2	-0.000	-0.581	0.000
H3	0.000	1.612	0.947
H4	0.000	1.612	-0.947

	C1	Cl2	H3	H4
C1		1.6907	1.0719	1.0719
Cl2	1.6907		2.3888	2.3888
H3	1.0719	2.3888		1.8938
H4	1.0719	2.3888	1.8938

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.947		Br2	C1	H4	117.947
H3	C1	H4	124.107

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

using model chemistry: CCSD=FULL/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-499.009793
Energy at 298.15K
HF Energy	-498.522470
Nuclear repulsion energy	45.644679

Atom	y (Å)	z (Å)
C1	0.000	-1.110
Cl2	0.000	0.581
H3	0.947	-1.611
H4	-0.947	-1.611

	C1	Cl2	H3	H4
C1		1.6916	1.0718	1.0718
Cl2	1.6916		2.3888	2.3888
H3	1.0718	2.3888		1.8948
H4	1.0718	2.3888	1.8948

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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