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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	-498.791712
Energy at 298.15K
HF Energy	-498.490445
Nuclear repulsion energy	44.830300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3084	8.20
2	A'	1421	1377	14.35
3	A'	839	813	32.20
4	A'	234	227	59.88
5	A"	3337	3233	0.00
6	A"	996	965	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.133	0.000
Cl2	-0.009	-0.592	0.000
H3	0.099	1.630	0.963
H4	0.099	1.630	-0.963

	C1	Cl2	H3	H4
C1		1.7242	1.0895	1.0895
Cl2	1.7242		2.4239	2.4239
H3	1.0895	2.4239		1.9268
H4	1.0895	2.4239	1.9268

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

using model chemistry: QCISD/aug-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	-498.791694
Energy at 298.15K
HF Energy	-498.490323
Nuclear repulsion energy	44.844035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3089	7.49
2	A₁	1422	1378	14.83
3	A₁	841	814	31.31
4	B₁	170i	165i	65.51
5	B₂	3345	3241	0.04
6	B₂	993	961	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.131
Cl2	0.000	0.592
H3	0.966	-1.635
H4	-0.966	-1.635

	C1	Cl2	H3	H4
C1		1.7231	1.0889	1.0889
Cl2	1.7231		2.4267	2.4267
H3	1.0889	2.4267		1.9314
H4	1.0889	2.4267	1.9314

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.166		Br2	C1	H4	117.166
H3	C1	H4	124.317

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.523		Br2	C1	H4	117.523
H3	C1	H4	124.954

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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