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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	-498.742672
Energy at 298.15K
HF Energy	-498.464545
Nuclear repulsion energy	45.278391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3040	8.76
2	A'	1488	1388	18.49
3	A'	869	811	32.72
4	A'	254	237	69.09
5	A"	3408	3179	0.89
6	A"	1041	971	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.121	0.000
Cl2	-0.009	-0.586	0.000
H3	0.099	1.621	0.947
H4	0.099	1.621	-0.947

	C1	Cl2	H3	H4
C1		1.7075	1.0757	1.0757
Cl2	1.7075		2.4040	2.4040
H3	1.0757	2.4040		1.8931
H4	1.0757	2.4040	1.8931

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

using model chemistry: CCSD/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	-498.742652
Energy at 298.15K
HF Energy	-498.464424
Nuclear repulsion energy	45.303487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3045	7.79
2	A₁	1488	1388	18.96
3	A₁	872	813	31.68
4	B₁	179i	167i	76.80
5	B₂	3415	3185	0.58
6	B₂	1037	967	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.948	-1.626
H4	-0.948	-1.626

	C1	Cl2	H3	H4
C1		1.7057	1.0752	1.0752
Cl2	1.7057		2.4070	2.4070
H3	1.0752	2.4070		1.8967
H4	1.0752	2.4070	1.8967

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.680		Br2	C1	H4	117.680
H3	C1	H4	123.266

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.110		Br2	C1	H4	118.110
H3	C1	H4	123.780

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

using model chemistry: CCSD/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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