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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	-499.334927
Energy at 298.15K
HF Energy	-499.190881
Nuclear repulsion energy	45.620456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3200	3200	6.35	106.58	0.08	0.14
2	A'	1434	1434	9.33	0.90	0.69	0.82
3	A'	856	856	31.83	7.18	0.10	0.18
4	A'	193	193	69.55	0.72	0.75	0.86
5	A"	3351	3351	0.39	43.65	0.75	0.86
6	A"	1010	1010	0.06	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.110	0.000
Cl2	0.000	-0.582	0.000
H3	-0.000	1.613	0.949
H4	-0.000	1.613	-0.949

	C1	Cl2	H3	H4
C1		1.6920	1.0736	1.0736
Cl2	1.6920		2.3908	2.3908
H3	1.0736	2.3908		1.8974
H4	1.0736	2.3908	1.8974

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3200	3200	6.33	106.52	0.08	0.14
2	A₁	1434	1434	9.33
3	A₁	855	855	31.91
4	B₁	190	190	69.58
5	B₂	3351	3351	0.41
6	B₂	1010	1010	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.111
Cl2	0.000	0.582
H3	0.949	-1.613
H4	-0.949	-1.613

	C1	Cl2	H3	H4
C1		1.6925	1.0736	1.0736
Cl2	1.6925		2.3908	2.3908
H3	1.0736	2.3908		1.8981
H4	1.0736	2.3908	1.8981

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.912		Br2	C1	H4	117.912
H3	C1	H4	124.177

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.871		Br2	C1	H4	117.871
H3	C1	H4	124.259

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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