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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	-499.493572
Energy at 298.15K
HF Energy	-499.493572
Nuclear repulsion energy	45.457235

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'	3161	3161	7.75	116.49	0.11	0.20
2	A'	1418	1418	10.93	1.35	0.63	0.77
3	A'	838	838	34.92	7.14	0.21	0.34
4	A'	119	119	72.14	0.07	0.75	0.86
5	A"	3313	3313	0.09	50.56	0.75	0.86
6	A"	993	993	0.09	2.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.115	0.000
Cl2	-0.000	-0.584	0.000
H3	0.002	1.617	0.954
H4	0.002	1.617	-0.954

	C1	Cl2	H3	H4
C1		1.6981	1.0780	1.0780
Cl2	1.6981		2.3981	2.3981
H3	1.0780	2.3981		1.9077
H4	1.0780	2.3981	1.9077

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

using model chemistry: TPSSh/Def2TZVPP

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	3161	3161	7.78	116.57	0.11	0.20
2	A₁	1418	1418	10.93
3	A₁	839	839	34.86
4	B₁	125	125	72.11
5	B₂	3312	3312	0.10
6	B₂	993	993	0.10

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.583
H3	0.954	-1.617
H4	-0.954	-1.617

	C1	Cl2	H3	H4
C1		1.6977	1.0780	1.0780
Cl2	1.6977		2.3982	2.3982
H3	1.0780	2.3982		1.9072
H4	1.0780	2.3982	1.9072

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.766		Br2	C1	H4	117.766
H3	C1	H4	124.468

Number	Element	Mulliken
1	C	-0.133
2	Cl	-0.066
3	H	0.100
4	H	0.100

	x	y	z	Total
	0.003	1.080	0.000	1.080
CHELPG
AIM
ESP

<r²>	31.929
(<r²>)^1/2	5.651

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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