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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	-499.468076
Energy at 298.15K
HF Energy	-499.468076
Nuclear repulsion energy	45.562688

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'	3184	3184	6.54	111.13	0.09	0.16
2	A'	1419	1419	8.35	1.11	0.75	0.86
3	A'	854	854	33.17	7.18	0.16	0.27
4	A'	204	204	69.18	0.06	0.75	0.86
5	A"	3335	3335	0.10	46.53	0.75	0.86
6	A"	1000	1000	0.06	1.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.112	0.000
Cl2	-0.000	-0.582	0.000
H3	0.001	1.614	0.951
H4	0.001	1.614	-0.951

	C1	Cl2	H3	H4
C1		1.6940	1.0756	1.0756
Cl2	1.6940		2.3931	2.3931
H3	1.0756	2.3931		1.9026
H4	1.0756	2.3931	1.9026

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

using model chemistry: wB97X-D/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	3184	3184	6.55	111.18	0.09	0.16
2	A₁	1419	1419	8.35
3	A₁	855	855	33.15
4	B₁	206	206	69.16
5	B₂	3335	3335	0.09
6	B₂	1000	1000	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.112
Cl2	0.000	0.582
H3	0.951	-1.614
H4	-0.951	-1.614

	C1	Cl2	H3	H4
C1		1.6939	1.0757	1.0757
Cl2	1.6939		2.3932	2.3932
H3	1.0757	2.3932		1.9025
H4	1.0757	2.3932	1.9025

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.816		Br2	C1	H4	117.816
H3	C1	H4	124.367

Number	Element	Mulliken
1	C	-0.167
2	Cl	-0.004
3	H	0.085
4	H	0.085

	x	y	z	Total
	0.002	1.128	0.000	1.128
CHELPG
AIM
ESP

<r²>	31.849
(<r²>)^1/2	5.643

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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