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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	-498.784951
Energy at 298.15K
HF Energy	-498.486144
Nuclear repulsion energy	44.910634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3183	3066
2	A'	1417	1365
3	A'	849	817
4	A'	327	315
5	A"	3332	3210
6	A"	995	958

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.129	0.000
Cl2	-0.012	-0.590	0.000
H3	0.134	1.630	0.960
H4	0.134	1.630	-0.960

	C1	Cl2	H3	H4
C1		1.7191	1.0926	1.0926
Cl2	1.7191		2.4229	2.4229
H3	1.0926	2.4229		1.9204
H4	1.0926	2.4229	1.9204

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

using model chemistry: CCSD(T)=FULL/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	-498.784888
Energy at 298.15K
HF Energy	-498.485901
Nuclear repulsion energy	44.942650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3192	3074
2	A₁	1417	1365
3	A₁	852	821
4	B₁	236i	227i
5	B₂	3345	3222
6	B₂	988	951

Atom	y (Å)	z (Å)
C1	0.000	-1.126
Cl2	0.000	0.590
H3	0.964	-1.638
H4	-0.964	-1.638

	C1	Cl2	H3	H4
C1		1.7167	1.0916	1.0916
Cl2	1.7167		2.4281	2.4281
H3	1.0916	2.4281		1.9285
H4	1.0916	2.4281	1.9285

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.267		Br2	C1	H4	117.267
H3	C1	H4	123.005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.951		Br2	C1	H4	117.951
H3	C1	H4	124.098

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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