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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.801462
Energy at 298.15K
HF Energy	-498.490771
Nuclear repulsion energy	44.786437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3166	3166
2	A'	1413	1413
3	A'	832	832
4	A'	169	169
5	A"	3323	3323
6	A"	986	986

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.134	0.000
Cl2	0.007	-0.592	0.000
H3	-0.076	1.634	0.965
H4	-0.076	1.634	-0.965

	C1	Cl2	H3	H4
C1		1.7258	1.0902	1.0902
Cl2	1.7258		2.4276	2.4276
H3	1.0902	2.4276		1.9304
H4	1.0902	2.4276	1.9304

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

using model chemistry: CCSD(T)/daug-cc-pVDZ

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	-498.801456
Energy at 298.15K
HF Energy	-498.490689
Nuclear repulsion energy	44.803153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3167	3167
2	A₁	1415	1415
3	A₁	834	834
4	B₁	111i	111i
5	B₂	3325	3325
6	B₂	986	986

Atom	y (Å)	z (Å)
C1	0.000	-1.132
Cl2	0.000	0.592
H3	0.967	-1.636
H4	-0.967	-1.636

	C1	Cl2	H3	H4
C1		1.7246	1.0901	1.0901
Cl2	1.7246		2.4289	2.4289
H3	1.0901	2.4289		1.9337
H4	1.0901	2.4289	1.9337

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.303		Br2	C1	H4	117.303
H3	C1	H4	124.583

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.510		Br2	C1	H4	117.510
H3	C1	H4	124.980

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

using model chemistry: CCSD(T)/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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