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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	-499.246204
Energy at 298.15K
HF Energy	-499.246204
Nuclear repulsion energy	45.286315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3189	3066	4.51	116.02	0.12	0.21
2	A'	1383	1330	9.35	2.76	0.64	0.78
3	A'	868	835	38.27	6.88	0.29	0.44
4	A'	127	122	73.21	0.47	0.43	0.60
5	A"	3351	3222	0.32	52.83	0.75	0.86
6	A"	982	944	0.18	4.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.117	0.000
Cl2	-0.004	-0.585	0.000
H3	0.050	1.622	0.963
H4	0.050	1.622	-0.963

	C1	Cl2	H3	H4
C1		1.7023	1.0886	1.0886
Cl2	1.7023		2.4083	2.4083
H3	1.0886	2.4083		1.9263
H4	1.0886	2.4083	1.9263

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

using model chemistry: PBE1PBE/cc-pVDZ

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)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3190	3067	4.29	115.72	0.12	0.22
2	A₁	1383	1330	9.38
3	A₁	869	835	38.04
4	B₁	65i	63i	74.68
5	B₂	3353	3224	0.38
6	B₂	981	943	0.19

Atom	y (Å)	z (Å)
C1	0.000	-1.117
Cl2	0.000	0.585
H3	0.964	-1.623
H4	-0.964	-1.623

	C1	Cl2	H3	H4
C1		1.7020	1.0884	1.0884
Cl2	1.7020		2.4090	2.4090
H3	1.0884	2.4090		1.9274
H4	1.0884	2.4090	1.9274

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.599		Br2	C1	H4	117.599
H3	C1	H4	124.449

Number	Element	Mulliken
1	C	-0.151
2	Cl	-0.054
3	H	0.102
4	H	0.102

	x	y	z	Total
	0.098	1.101	0.000	1.105
CHELPG
AIM
ESP

	x	y	z
x	1.637	0.024	0.000
y	0.024	4.338	0.000
z	0.000	0.000	2.337

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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