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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	-498.833190
Energy at 298.15K
HF Energy	-498.500067
Nuclear repulsion energy	45.170457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3036	7.94
2	A'	1479	1381	16.06
3	A'	853	796	38.48
4	A'	274	256	75.66
5	A"	3406	3180	0.18
6	A"	1039	970	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.126	0.000
Cl2	-0.009	-0.588	0.000
H3	0.105	1.619	0.946
H4	0.105	1.619	-0.946

	C1	Cl2	H3	H4
C1		1.7140	1.0732	1.0732
Cl2	1.7140		2.4044	2.4044
H3	1.0732	2.4044		1.8926
H4	1.0732	2.4044	1.8926

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

using model chemistry: MP3=FULL/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	-498.833165
Energy at 298.15K
HF Energy	-498.499939
Nuclear repulsion energy	45.190877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3042	6.98
2	A₁	1480	1382	16.35
3	A₁	855	798	37.42
4	B₁	192i	179i	87.65
5	B₂	3415	3189	0.04
6	B₂	1035	966	0.19

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.588
H3	0.949	-1.625
H4	-0.949	-1.625

	C1	Cl2	H3	H4
C1		1.7125	1.0726	1.0726
Cl2	1.7125		2.4076	2.4076
H3	1.0726	2.4076		1.8975
H4	1.0726	2.4076	1.8975

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.370		Br2	C1	H4	117.370
H3	C1	H4	123.701

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.804		Br2	C1	H4	117.804
H3	C1	H4	124.393

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

using model chemistry: MP3=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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