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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	-498.730940
Energy at 298.15K
HF Energy	-498.460734
Nuclear repulsion energy	45.176934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3222	3077
2	A'	1472	1405
3	A'	866	826
4	A'	292	279
5	A"	3369	3216
6	A"	1038	992

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.123	0.000
Cl2	0.010	-0.587	0.000
H3	-0.113	1.623	0.951
H4	-0.113	1.623	-0.951

	C1	Cl2	H3	H4
C1		1.7101	1.0820	1.0820
Cl2	1.7101		2.4096	2.4096
H3	1.0820	2.4096		1.9028
H4	1.0820	2.4096	1.9028

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

using model chemistry: MP4/6-31G*

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	-498.730904
Energy at 298.15K
HF Energy	-498.460569
Nuclear repulsion energy	45.203497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3230	3084
2	A₁	1472	1405
3	A₁	868	829
4	B₁	208i	199i
5	B₂	3379	3226
6	B₂	1034	987

Atom	y (Å)	z (Å)
C1	0.000	-1.121
Cl2	0.000	0.587
H3	0.954	-1.629
H4	-0.954	-1.629

	C1	Cl2	H3	H4
C1		1.7083	1.0812	1.0812
Cl2	1.7083		2.4131	2.4131
H3	1.0812	2.4131		1.9088
H4	1.0812	2.4131	1.9088

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.543		Br2	C1	H4	117.543
H3	C1	H4	123.119

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.030		Br2	C1	H4	118.030
H3	C1	H4	123.940

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

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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