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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	-499.454465
Energy at 298.15K
HF Energy	-499.454465
Nuclear repulsion energy	45.632942

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'	3180	3180	6.62	103.91	0.08	0.15
2	A'	1421	1421	7.48	0.99	0.69	0.82
3	A'	859	859	32.51	6.99	0.09	0.16
4	A'	228	228	72.43	0.66	0.75	0.86
5	A"	3330	3330	0.19	42.68	0.75	0.86
6	A"	1002	1002	0.06	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.109	0.000
Cl2	-0.000	-0.581	0.000
H3	0.001	1.613	0.951
H4	0.001	1.613	-0.951

	C1	Cl2	H3	H4
C1		1.6903	1.0764	1.0764
Cl2	1.6903		2.3916	2.3916
H3	1.0764	2.3916		1.9023
H4	1.0764	2.3916	1.9023

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	3180	3180	6.60	103.83	0.08	0.15
2	A₁	1420	1420	7.48
3	A₁	858	858	32.59
4	B₁	226	226	72.46
5	B₂	3331	3331	0.21
6	B₂	1003	1003	0.05

Atom	y (Å)	z (Å)
C1	0.000	-1.109
Cl2	0.000	0.581
H3	0.952	-1.613
H4	-0.952	-1.613

	C1	Cl2	H3	H4
C1		1.6907	1.0764	1.0764
Cl2	1.6907		2.3913	2.3913
H3	1.0764	2.3913		1.9031
H4	1.0764	2.3913	1.9031

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.917		Br2	C1	H4	117.917
H3	C1	H4	124.167

Number	Element	Mulliken
1	C	-0.281
2	Cl	-0.115
3	H	0.198
4	H	0.198

	x	y	z	Total
	0.001	1.076	0.000	1.076
CHELPG
AIM
ESP

<r²>	31.872
(<r²>)^1/2	5.645

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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