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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	-496.369254
Energy at 298.15K
HF Energy	-496.164142
Nuclear repulsion energy	44.972637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3081	5.48
2	A'	1511	1438	14.37
3	A'	816	777	39.31
4	A'	242	230	87.84
5	A"	3391	3226	0.22
6	A"	1059	1007	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.131	0.000
Cl2	-0.008	-0.591	0.000
H3	0.093	1.630	0.949
H4	0.093	1.630	-0.949

	C1	Cl2	H3	H4
C1		1.7213	1.0774	1.0774
Cl2	1.7213		2.4173	2.4173
H3	1.0774	2.4173		1.8986
H4	1.0774	2.4173	1.8986

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

using model chemistry: MP2/3-21G*

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	-496.369237
Energy at 298.15K
HF Energy	-496.164139
Nuclear repulsion energy	44.990269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3085	4.78
2	A₁	1510	1436	14.86
3	A₁	817	778	38.20
4	B₁	175i	166i	97.61
5	B₂	3398	3232	0.09
6	B₂	1055	1004	0.31

Atom	y (Å)	z (Å)
C1	0.000	-1.129
Cl2	0.000	0.591
H3	0.951	-1.634
H4	-0.951	-1.634

	C1	Cl2	H3	H4
C1		1.7201	1.0769	1.0769
Cl2	1.7201		2.4195	2.4195
H3	1.0769	2.4195		1.9029
H4	1.0769	2.4195	1.9029

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.617		Br2	C1	H4	117.617
H3	C1	H4	123.545

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.933		Br2	C1	H4	117.933
H3	C1	H4	124.134

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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