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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	-498.929944
Energy at 298.15K
HF Energy	-498.515288
Nuclear repulsion energy	45.541896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3068	6.53
2	A'	1458	1383	11.57
3	A'	865	821	30.75
4	A'	200	189	68.36
5	A"	3361	3187	0.06
6	A"	1017	964	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.114	0.000
Cl2	0.000	-0.583	0.000
H3	-0.000	1.614	0.946
H4	-0.000	1.614	-0.946

	C1	Cl2	H3	H4
C1		1.6971	1.0699	1.0699
Cl2	1.6971		2.3921	2.3921
H3	1.0699	2.3921		1.8915
H4	1.0699	2.3921	1.8915

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

using model chemistry: CCSD=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	3236	3068	6.54
2	A₁	1459	1383	11.55
3	A₁	866	821	30.71
4	B₁	202	191	68.34
5	B₂	3361	3187	0.05
6	B₂	1017	964	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.583
H3	0.946	-1.614
H4	-0.946	-1.614

	C1	Cl2	H3	H4
C1		1.6968	1.0699	1.0699
Cl2	1.6968		2.3922	2.3922
H3	1.0699	2.3922		1.8910
H4	1.0699	2.3922	1.8910

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.870		Br2	C1	H4	117.870
H3	C1	H4	124.260

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.901		Br2	C1	H4	117.901
H3	C1	H4	124.199

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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