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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	-499.467952
Energy at 298.15K
HF Energy	-499.467952
Nuclear repulsion energy	45.007033

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'	3124	3079	8.43	114.68	0.13	0.23
2	A'	1388	1368	10.45	1.45	0.66	0.80
3	A'	803	792	37.65	8.81	0.29	0.45
4	A'	112	111	95.14	0.00	0.21	0.35
5	A"	3279	3232	0.73	51.38	0.75	0.86
6	A"	984	969	0.52	3.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.129	0.000
Cl2	-0.000	-0.590	0.000
H3	0.003	1.628	0.959
H4	0.003	1.628	-0.959

	C1	Cl2	H3	H4
C1		1.7184	1.0811	1.0811
Cl2	1.7184		2.4162	2.4162
H3	1.0811	2.4162		1.9177
H4	1.0811	2.4162	1.9177

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

using model chemistry: B97D3/TZVP

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	3124	3079	8.42	114.68	0.13	0.23
2	A₁	1388	1368	10.46
3	A₁	803	792	37.65
4	B₁	112	110	95.14
5	B₂	3279	3232	0.73
6	B₂	983	969	0.52

Atom	y (Å)	z (Å)
C1	0.000	-1.129
Cl2	0.000	0.590
H3	0.959	-1.628
H4	-0.959	-1.628

	C1	Cl2	H3	H4
C1		1.7185	1.0811	1.0811
Cl2	1.7185		2.4162	2.4162
H3	1.0811	2.4162		1.9177
H4	1.0811	2.4162	1.9177

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.510		Br2	C1	H4	117.510
H3	C1	H4	124.978

Number	Element	Mulliken
1	C	-0.310
2	Cl	-0.029
3	H	0.169
4	H	0.169

	x	y	z	Total
	0.006	1.043	0.000	1.043
CHELPG
AIM
ESP

	x	y	z
x	2.206	0.001	0.000
y	0.001	4.774	0.000
z	0.000	0.000	2.573

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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