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

	hartrees
Energy at 0K	-498.900360
Energy at 298.15K
HF Energy	-498.515148
Nuclear repulsion energy	45.736217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3101	6.55
2	A'	1465	1391	11.25
3	A'	881	836	35.17
4	A'	156	148	71.33
5	A"	3401	3229	0.60
6	A"	1026	974	0.10

Atom	y (Å)	z (Å)
C1	-1.108	0.000
Cl2	0.580	0.000
H3	-1.608	0.944
H4	-1.608	-0.944

	C1	Cl2	H3	H4
C1		1.6887	1.0683	1.0683
Cl2	1.6887		2.3834	2.3834
H3	1.0683	2.3834		1.8884
H4	1.0683	2.3834	1.8884

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

using model chemistry: MP2=FULL/cc-pVTZ

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3101	6.56
2	A₁	1465	1391	11.23
3	A₁	881	837	35.20
4	B₁	152	144	71.36
5	B₂	3402	3230	0.61
6	B₂	1026	974	0.10

	C1	Cl2	H3	H4
C1		1.6886	1.0682	1.0682
Cl2	1.6886		2.3829	2.3829
H3	1.0682	2.3829		1.8888
H4	1.0682	2.3829	1.8888

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.888		Br2	C1	H4	117.888
H3	C1	H4	124.223

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.859		Br2	C1	H4	117.859
H3	C1	H4	124.283

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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