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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	-499.456075
Energy at 298.15K
HF Energy	-499.456075
Nuclear repulsion energy	44.961819

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'	3114	3114	9.34	125.04	0.08	0.14
2	A'	1368	1368	10.41	0.82	0.73	0.84
3	A'	815	815	32.38	9.75	0.11	0.20
4	A'	129	129	67.17	0.69	0.75	0.86
5	A"	3278	3278	0.29	51.81	0.75	0.86
6	A"	971	971	0.06	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.128	0.000
Cl2	-0.000	-0.590	0.000
H3	0.001	1.629	0.968
H4	0.001	1.629	-0.968

	C1	Cl2	H3	H4
C1		1.7176	1.0894	1.0894
Cl2	1.7176		2.4200	2.4200
H3	1.0894	2.4200		1.9351
H4	1.0894	2.4200	1.9351

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

using model chemistry: B97D3/aug-cc-pVDZ

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	3114	3114	9.33	125.05	0.08	0.14
2	A₁	1368	1368	10.42
3	A₁	815	815	32.38
4	B₁	129	129	67.16
5	B₂	3278	3278	0.29
6	B₂	971	971	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.968	-1.629
H4	-0.968	-1.629

	C1	Cl2	H3	H4
C1		1.7177	1.0894	1.0894
Cl2	1.7177		2.4202	2.4202
H3	1.0894	2.4202		1.9350
H4	1.0894	2.4202	1.9350

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.357		Br2	C1	H4	117.357
H3	C1	H4	125.287

Number	Element	Mulliken
1	C	0.352
2	Cl	0.005
3	H	-0.178
4	H	-0.178

	x	y	z	Total
	0.002	1.069	0.000	1.069
CHELPG
AIM
ESP

<r²>	32.510
(<r²>)^1/2	5.702

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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