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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	-499.489901
Energy at 298.15K
HF Energy	-499.489901
Nuclear repulsion energy	45.367484

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'	3116	3116	8.83	124.60	0.08	0.14
2	A'	1384	1384	9.26	1.19	0.74	0.85
3	A'	819	819	29.24	8.46	0.08	0.15
4	A'	180	180	63.59	0.68	0.75	0.86
5	A"	3265	3265	0.16	51.65	0.75	0.86
6	A"	981	981	0.06	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.117	0.000
Cl2	-0.000	-0.585	0.000
H3	0.000	1.619	0.956
H4	0.000	1.619	-0.956

	C1	Cl2	H3	H4
C1		1.7016	1.0799	1.0799
Cl2	1.7016		2.4023	2.4023
H3	1.0799	2.4023		1.9119
H4	1.0799	2.4023	1.9119

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

using model chemistry: B97D3/aug-cc-pVQZ

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	3115	3115	8.86	124.71	0.08	0.14
2	A₁	1384	1384	9.28
3	A₁	820	820	29.19
4	B₁	184	184	63.55
5	B₂	3264	3264	0.18
6	B₂	981	981	0.07

Atom	y (Å)	z (Å)
C1	0.000	-1.117
Cl2	0.000	0.585
H3	0.956	-1.620
H4	-0.956	-1.620

	C1	Cl2	H3	H4
C1		1.7014	1.0799	1.0799
Cl2	1.7014		2.4026	2.4026
H3	1.0799	2.4026		1.9113
H4	1.0799	2.4026	1.9113

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.719		Br2	C1	H4	117.719
H3	C1	H4	124.562

Number	Element	Mulliken
1	C	-0.902
2	Cl	0.079
3	H	0.411
4	H	0.411

	x	y	z	Total
	0.000	1.019	0.000	1.019
CHELPG
AIM
ESP

<r²>	32.123
(<r²>)^1/2	5.668

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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