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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	-499.445595
Energy at 298.15K
HF Energy	-499.445595
Nuclear repulsion energy	45.087005

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'	3188	3070	5.96	107.44	0.12	0.21
2	A'	1424	1371	13.23	1.83	0.73	0.84
3	A'	833	802	40.59	8.39	0.23	0.38
4	A'	180	173	101.96	0.28	0.75	0.86
5	A"	3343	3219	0.00	51.20	0.75	0.86
6	A"	1005	968	0.52	3.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.126	0.000
Cl2	-0.000	-0.589	0.000
H3	0.000	1.627	0.957
H4	0.000	1.627	-0.957

	C1	Cl2	H3	H4
C1		1.7147	1.0803	1.0803
Cl2	1.7147		2.4140	2.4140
H3	1.0803	2.4140		1.9135
H4	1.0803	2.4140	1.9135

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

using model chemistry: B3LYPultrafine/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	3188	3069	5.97	107.53	0.12	0.21
2	A₁	1425	1372	13.25
3	A₁	833	802	40.52
4	B₁	184	177	101.89
5	B₂	3342	3218	0.00
6	B₂	1005	968	0.52

Atom	y (Å)	z (Å)
C1	0.000	-1.126
Cl2	0.000	0.589
H3	0.956	-1.628
H4	-0.956	-1.628

	C1	Cl2	H3	H4
C1		1.7146	1.0803	1.0803
Cl2	1.7146		2.4144	2.4144
H3	1.0803	2.4144		1.9129
H4	1.0803	2.4144	1.9129

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.668		Br2	C1	H4	117.668
H3	C1	H4	124.665

Number	Element	Mulliken
1	C	-0.413
2	Cl	0.037
3	H	0.188
4	H	0.188

	x	y	z	Total
	0.000	1.155	0.000	1.155
CHELPG
AIM
ESP

<r²>	32.516
(<r²>)^1/2	5.702

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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