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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	-498.801582
Energy at 298.15K
HF Energy	-498.490825
Nuclear repulsion energy	44.901332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3191	7.44
2	A'	1428	1428	14.99
3	A'	842	842	32.34
4	A'	113	113	63.12
5	A"	3347	3347	0.02
6	A"	994	994	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.130	0.000
Cl2	-0.004	-0.591	0.000
H3	0.048	1.633	0.963
H4	0.048	1.633	-0.963

	C1	Cl2	H3	H4
C1		1.7209	1.0877	1.0877
Cl2	1.7209		2.4240	2.4240
H3	1.0877	2.4240		1.9259
H4	1.0877	2.4240	1.9259

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

using model chemistry: CCSD=FULL/daug-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	-498.801581
Energy at 298.15K
HF Energy	-498.490794
Nuclear repulsion energy	44.906203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3193	7.27
2	A₁	1428	1428	15.11
3	A₁	843	843	32.10
4	B₁	60i	60i	64.54
5	B₂	3349	3349	0.03
6	B₂	994	994	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.130
Cl2	0.000	0.591
H3	0.963	-1.634
H4	-0.963	-1.634

	C1	Cl2	H3	H4
C1		1.7205	1.0875	1.0875
Cl2	1.7205		2.4246	2.4246
H3	1.0875	2.4246		1.9269
H4	1.0875	2.4246	1.9269

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.548		Br2	C1	H4	117.548
H3	C1	H4	124.585

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.635		Br2	C1	H4	117.635
H3	C1	H4	124.730

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

using model chemistry: CCSD=FULL/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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