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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	-498.551475
Energy at 298.15K
HF Energy	-498.421386
Nuclear repulsion energy	43.291184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3019	3.56
2	A'	1442	1352	23.15
3	A'	739	693	31.81
4	A'	263	247	86.71
5	A"	3384	3173	0.84
6	A"	997	935	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.189	0.000
Cl2	-0.009	-0.616	0.000
H3	0.105	1.671	0.962
H4	0.105	1.671	-0.962

	C1	Cl2	H3	H4
C1		1.8051	1.0817	1.0817
Cl2	1.8051		2.4837	2.4837
H3	1.0817	2.4837		1.9233
H4	1.0817	2.4837	1.9233

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

using model chemistry: CISD/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	-498.551450
Energy at 298.15K
HF Energy	-498.421323
Nuclear repulsion energy	43.319069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3024	2.96
2	A₁	1440	1351	24.18
3	A₁	741	695	30.60
4	B₁	188i	176i	99.56
5	B₂	3392	3181	0.52
6	B₂	993	931	0.20

Atom	y (Å)	z (Å)
C1	0.000	-1.187
Cl2	0.000	0.616
H3	0.964	-1.676
H4	-0.964	-1.676

	C1	Cl2	H3	H4
C1		1.8031	1.0811	1.0811
Cl2	1.8031		2.4866	2.4866
H3	1.0811	2.4866		1.9284
H4	1.0811	2.4866	1.9284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.459		Br2	C1	H4	116.459
H3	C1	H4	125.499

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.891		Br2	C1	H4	116.891
H3	C1	H4	126.218

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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