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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	-499.179202
Energy at 298.15K
HF Energy	-499.179202
Nuclear repulsion energy	45.094622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3088	5.88
2	A'	1386	1367	10.55
3	A'	839	828	34.37
4	A'	136	134	89.73
5	A"	3282	3237	0.24
6	A"	981	968	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.123	0.000
Cl2	-0.000	-0.588	0.000
H3	0.000	1.630	0.963
H4	0.000	1.630	-0.963

	C1	Cl2	H3	H4
C1		1.7112	1.0880	1.0880
Cl2	1.7112		2.4180	2.4180
H3	1.0880	2.4180		1.9252
H4	1.0880	2.4180	1.9252

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

using model chemistry: PBEPBE/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3087	5.88
2	A₁	1386	1367	10.55
3	A₁	839	827	34.39
4	B₁	137	135	89.73
5	B₂	3281	3236	0.23
6	B₂	981	968	0.59

Atom	y (Å)	z (Å)
C1	0.000	-1.123
Cl2	0.000	0.588
H3	0.963	-1.630
H4	-0.963	-1.630

	C1	Cl2	H3	H4
C1		1.7114	1.0880	1.0880
Cl2	1.7114		2.4181	2.4181
H3	1.0880	2.4181		1.9255
H4	1.0880	2.4181	1.9255

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.773		Br2	C1	H4	117.773
H3	C1	H4	124.454

Number	Element	Mulliken
1	C	-0.367
2	Cl	0.026
3	H	0.171
4	H	0.171

	x	y	z	Total
	0.001	1.093	0.000	1.093
CHELPG
AIM
ESP

<r²>	32.180
(<r²>)^1/2	5.673

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

using model chemistry: PBEPBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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