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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	-498.749484
Energy at 298.15K
HF Energy	-498.486253
Nuclear repulsion energy	45.152617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3072	8.42
2	A'	1439	1368	13.44
3	A'	874	830	40.17
4	A'	386	367	58.22
5	A"	3389	3221	0.00
6	A"	1016	966	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.123	0.000
Cl2	-0.013	-0.587	0.000
H3	0.152	1.618	0.955
H4	0.152	1.618	-0.955

	C1	Cl2	H3	H4
C1		1.7095	1.0887	1.0887
Cl2	1.7095		2.4087	2.4087
H3	1.0887	2.4087		1.9105
H4	1.0887	2.4087	1.9105

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

using model chemistry: MP2=FULL/cc-pVDZ

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	-498.749371
Energy at 298.15K
HF Energy	-498.485971
Nuclear repulsion energy	45.200452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3086	6.00
2	A₁	1439	1368	14.02
3	A₁	879	835	38.08
4	B₁	282i	268i	72.42
5	B₂	3408	3239	0.23
6	B₂	1008	958	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.587
H3	0.960	-1.629
H4	-0.960	-1.629

	C1	Cl2	H3	H4
C1		1.7062	1.0873	1.0873
Cl2	1.7062		2.4150	2.4150
H3	1.0873	2.4150		1.9210
H4	1.0873	2.4150	1.9210

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.074		Br2	C1	H4	117.074
H3	C1	H4	122.662

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.946		Br2	C1	H4	117.946
H3	C1	H4	124.108

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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