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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.789432
Energy at 298.15K
HF Energy	-498.500077
Nuclear repulsion energy	45.145103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3040	8.14
2	A'	1478	1382	16.31
3	A'	851	795	39.04
4	A'	291	273	73.90
5	A"	3405	3184	0.23
6	A"	1039	972	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.127	0.000
Cl2	-0.010	-0.588	0.000
H3	0.112	1.619	0.947
H4	0.112	1.619	-0.947

	C1	Cl2	H3	H4
C1		1.7150	1.0740	1.0740
Cl2	1.7150		2.4051	2.4051
H3	1.0740	2.4051		1.8933
H4	1.0740	2.4051	1.8933

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

using model chemistry: MP3/TZVP

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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	hartrees
Energy at 0K	-498.789397
Energy at 298.15K
HF Energy	-498.499938
Nuclear repulsion energy	45.168563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3047	7.04
2	A₁	1478	1383	16.64
3	A₁	853	798	37.83
4	B₁	209i	195i	87.40
5	B₂	3415	3194	0.05
6	B₂	1035	967	0.18

Atom	y (Å)	z (Å)
C1	0.000	-1.125
Cl2	0.000	0.588
H3	0.949	-1.625
H4	-0.949	-1.625

	C1	Cl2	H3	H4
C1		1.7133	1.0733	1.0733
Cl2	1.7133		2.4087	2.4087
H3	1.0733	2.4087		1.8990
H4	1.0733	2.4087	1.8990

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.301		Br2	C1	H4	117.301
H3	C1	H4	123.627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.789		Br2	C1	H4	117.789
H3	C1	H4	124.423

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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