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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	-496.379426
Energy at 298.15K
HF Energy	-496.164124
Nuclear repulsion energy	44.917570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3011	5.08
2	A'	1499	1394	14.60
3	A'	811	755	34.27
4	A'	83	77	90.79
5	A"	3384	3149	0.34
6	A"	1046	973	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.131	0.000
Cl2	-0.003	-0.592	0.000
H3	0.033	1.636	0.951
H4	0.033	1.636	-0.951

	C1	Cl2	H3	H4
C1		1.7234	1.0774	1.0774
Cl2	1.7234		2.4230	2.4230
H3	1.0774	2.4230		1.9023
H4	1.0774	2.4230	1.9023

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

using model chemistry: CID/3-21G*

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)
1	A₁	3236	3011	4.99
2	A₁	1498	1394	14.71
3	A₁	810	754	34.17
4	B₁	63i	58i	91.96
5	B₂	3385	3150	0.31
6	B₂	1045	972	0.22

Atom	y (Å)	z (Å)
C1	0.000	-1.132
Cl2	0.000	0.592
H3	0.952	-1.637
H4	-0.952	-1.637

	C1	Cl2	H3	H4
C1		1.7237	1.0774	1.0774
Cl2	1.7237		2.4236	2.4236
H3	1.0774	2.4236		1.9031
H4	1.0774	2.4236	1.9031

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.944		Br2	C1	H4	117.944
H3	C1	H4	123.962

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.970		Br2	C1	H4	117.970
H3	C1	H4	124.060

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

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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