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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	-496.909825
Energy at 298.15K
HF Energy	-496.841427
Nuclear repulsion energy	45.045199

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'	3223	3223	4.82	88.31	0.12	0.22
2	A'	1478	1478	11.94	4.33	0.62	0.76
3	A'	809	809	37.04	7.25	0.31	0.47
4	A'	186	186	109.18	0.67	0.75	0.86
5	A"	3376	3376	0.18	46.32	0.75	0.86
6	A"	1033	1033	0.47	5.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.128	0.000
Cl2	0.000	-0.590	0.000
H3	-0.000	1.631	0.951
H4	-0.000	1.631	-0.951

	C1	Cl2	H3	H4
C1		1.7179	1.0763	1.0763
Cl2	1.7179		2.4162	2.4162
H3	1.0763	2.4162		1.9030
H4	1.0763	2.4162	1.9030

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

using model chemistry: B2PLYP/3-21G*

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	3222	3222	4.83	88.36	0.12	0.22
2	A₁	1478	1478	11.94
3	A₁	809	809	36.98
4	B₁	190	190	109.11
5	B₂	3375	3375	0.19
6	B₂	1033	1033	0.47

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.951	-1.632
H4	-0.951	-1.632

	C1	Cl2	H3	H4
C1		1.7177	1.0764	1.0764
Cl2	1.7177		2.4165	2.4165
H3	1.0764	2.4165		1.9024
H4	1.0764	2.4165	1.9024

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.866		Br2	C1	H4	117.866
H3	C1	H4	124.268

Number	Element	Mulliken
1	C	-0.466
2	Cl	-0.000
3	H	0.233
4	H	0.233

	x	y	z	Total
	-0.000	1.275	0.000	1.275
CHELPG
AIM
ESP

	x	y	z
x	1.264	-0.000	0.000
y	-0.000	4.048	0.001
z	0.000	0.001	2.149

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

using model chemistry: B2PLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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