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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	-499.183721
Energy at 298.15K
HF Energy	-499.183721
Nuclear repulsion energy	45.077766

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'	3125	3089	5.85	111.38	0.11	0.20
2	A'	1381	1365	9.71	2.23	0.69	0.82
3	A'	835	825	36.71	8.46	0.23	0.37
4	A'	230	228	106.86	0.49	0.75	0.86
5	A"	3276	3239	0.00	52.84	0.75	0.86
6	A"	982	971	0.91	3.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.124	0.000
Cl2	-0.000	-0.588	0.000
H3	0.000	1.630	0.964
H4	0.000	1.630	-0.964

	C1	Cl2	H3	H4
C1		1.7119	1.0885	1.0885
Cl2	1.7119		2.4183	2.4183
H3	1.0885	2.4183		1.9274
H4	1.0885	2.4183	1.9274

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	3088	5.88	111.50	0.11	0.20
2	A₁	1382	1366	9.73
3	A₁	835	826	36.63
4	B₁	234	232	106.77
5	B₂	3275	3238	0.00
6	B₂	982	970	0.92

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		1.7117	1.0886	1.0886
Cl2	1.7117		2.4188	2.4188
H3	1.0886	2.4188		1.9265
H4	1.0886	2.4188	1.9265

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.704		Br2	C1	H4	117.704
H3	C1	H4	124.591

Number	Element	Mulliken
1	C	-0.481
2	Cl	0.075
3	H	0.203
4	H	0.203

	x	y	z	Total
	0.001	1.031	0.000	1.031
CHELPG
AIM
ESP

<r²>	32.541
(<r²>)^1/2	5.704

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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