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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	-497.102310
Energy at 298.15K
HF Energy	-497.102310
Nuclear repulsion energy	45.163943

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'	3212	3044	3.34	88.98	0.12	0.22
2	A'	1456	1380	7.06	4.26	0.61	0.76
3	A'	823	780	37.72	6.56	0.30	0.47
4	A'	280	266	125.52	0.53	0.75	0.86
5	A"	3365	3189	0.00	47.17	0.75	0.86
6	A"	1025	971	0.79	5.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.123	0.000
Cl2	-0.000	-0.588	0.000
H3	0.000	1.627	0.954
H4	0.000	1.627	-0.954

	C1	Cl2	H3	H4
C1		1.7114	1.0787	1.0787
Cl2	1.7114		2.4118	2.4118
H3	1.0787	2.4118		1.9077
H4	1.0787	2.4118	1.9077

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

using model chemistry: wB97X-D/3-21G*

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	3211	3044	3.35	89.03	0.12	0.22
2	A₁	1456	1380	7.06
3	A₁	824	781	37.66
4	B₁	283	268	125.45
5	B₂	3364	3188	0.00
6	B₂	1024	971	0.80

Atom	y (Å)	z (Å)
C1	0.000	-1.123
Cl2	0.000	0.588
H3	0.954	-1.628
H4	-0.954	-1.628

	C1	Cl2	H3	H4
C1		1.7112	1.0788	1.0788
Cl2	1.7112		2.4121	2.4121
H3	1.0788	2.4121		1.9071
H4	1.0788	2.4121	1.9071

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.842		Br2	C1	H4	117.842
H3	C1	H4	124.316

Number	Element	Mulliken
1	C	-0.528
2	Cl	0.013
3	H	0.257
4	H	0.257

	x	y	z	Total
	0.000	1.275	0.000	1.275
CHELPG
AIM
ESP

<r²>	32.185
(<r²>)^1/2	5.673

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

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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