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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	-498.781902
Energy at 298.15K
HF Energy	-498.492803
Nuclear repulsion energy	45.113278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3164	3045
2	A'	1444	1390
3	A'	848	817
4	A'	230	222
5	A"	3313	3189
6	A"	1026	988

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.125	0.000
Cl2	0.008	-0.588	0.000
H3	-0.094	1.623	0.955
H4	-0.094	1.623	-0.955

	C1	Cl2	H3	H4
C1		1.7132	1.0823	1.0823
Cl2	1.7132		2.4111	2.4111
H3	1.0823	2.4111		1.9107
H4	1.0823	2.4111	1.9107

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

using model chemistry: CCSD(T)/6-311G*

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	-498.781886
Energy at 298.15K
HF Energy	-498.492658
Nuclear repulsion energy	45.130374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3168	3049
2	A₁	1443	1389
3	A₁	850	818
4	B₁	168i	161i
5	B₂	3320	3195
6	B₂	1023	985

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.588
H3	0.958	-1.627
H4	-0.958	-1.627

	C1	Cl2	H3	H4
C1		1.7119	1.0817	1.0817
Cl2	1.7119		2.4134	2.4134
H3	1.0817	2.4134		1.9150
H4	1.0817	2.4134	1.9150

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.408		Br2	C1	H4	117.408
H3	C1	H4	123.952

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.729		Br2	C1	H4	117.729
H3	C1	H4	124.541

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

using model chemistry: CCSD(T)/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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