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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	-499.450231
Energy at 298.15K
HF Energy	-499.450231
Nuclear repulsion energy	45.131528

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'	3090	3073	6.00	109.74	0.08	0.16
2	A'	1374	1366	8.64	0.99	0.72	0.84
3	A'	802	797	28.87	9.06	0.12	0.21
4	A'	211	210	69.99	1.18	0.75	0.86
5	A"	3238	3220	0.01	48.68	0.75	0.86
6	A"	971	965	0.12	1.20	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	0.001	1.627	0.958
H4	0.001	1.627	-0.958

	C1	Cl2	H3	H4
C1		1.7120	1.0818	1.0818
Cl2	1.7120		2.4130	2.4130
H3	1.0818	2.4130		1.9156
H4	1.0818	2.4130	1.9156

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	3089	3072	6.02	109.93	0.08	0.16
2	A₁	1375	1367	8.68
3	A₁	803	798	28.78
4	B₁	218	217	69.91
5	B₂	3236	3218	0.01
6	B₂	971	965	0.12

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.588
H3	0.957	-1.628
H4	-0.957	-1.628

	C1	Cl2	H3	H4
C1		1.7116	1.0819	1.0819
Cl2	1.7116		2.4136	2.4136
H3	1.0819	2.4136		1.9146
H4	1.0819	2.4136	1.9146

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.695		Br2	C1	H4	117.695
H3	C1	H4	124.610

Number	Element	Mulliken
1	C	-0.278
2	Cl	-0.112
3	H	0.195
4	H	0.195

	x	y	z	Total
	0.001	0.951	0.000	0.951
CHELPG
AIM
ESP

<r²>	32.559
(<r²>)^1/2	5.706

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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