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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	-498.735084
Energy at 298.15K	-498.736061
HF Energy	-498.460792
Nuclear repulsion energy	45.295271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3060	7.25
2	A'	1487	1395	14.13
3	A'	876	822	35.23
4	A'	282	264	77.68
5	A"	3408	3198	0.22
6	A"	1048	983	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.125	0.000
Cl2	-0.011	-0.587	0.000
H3	0.132	1.618	0.950
H4	0.132	1.618	-0.950

	C1	Cl2	H3	H4
C1		1.7127	1.0800	1.0800
Cl2	1.7127		2.4057	2.4057
H3	1.0800	2.4057		1.9005
H4	1.0800	2.4057	1.9005

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

using model chemistry: MP3=FULL/6-31G*

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	-498.735058
Energy at 298.15K
HF Energy	-498.460636
Nuclear repulsion energy	45.320766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3066	6.09
2	A₁	1487	1395	14.50
3	A₁	879	825	34.07
4	B₁	195i	183i	87.97
5	B₂	3417	3206	0.06
6	B₂	1043	979	0.19

Atom	y (Å)	z (Å)
C1	0.000	-1.118
Cl2	0.000	0.586
H3	0.951	-1.626
H4	-0.951	-1.626

	C1	Cl2	H3	H4
C1		1.7039	1.0781	1.0781
Cl2	1.7039		2.4073	2.4073
H3	1.0781	2.4073		1.9023
H4	1.0781	2.4073	1.9023

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.146		Br2	C1	H4	117.146
H3	C1	H4	123.254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.085		Br2	C1	H4	118.085
H3	C1	H4	123.830

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

using model chemistry: MP3=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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