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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	-499.287553
Energy at 298.15K
HF Energy	-499.180264
Nuclear repulsion energy	45.257778

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'	3206	3206	7.63	103.58	0.14	0.25
2	A'	1440	1440	11.97	1.65	0.73	0.84
3	A'	846	846	38.91	7.02	0.33	0.50
4	A'	56	56	88.94	0.04	0.75	0.86
5	A"	3363	3363	0.06	49.99	0.75	0.86
6	A"	1020	1020	0.90	3.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.122	0.000
Cl2	-0.000	-0.587	0.000
H3	0.001	1.620	0.954
H4	0.001	1.620	-0.954

	C1	Cl2	H3	H4
C1		1.7085	1.0759	1.0759
Cl2	1.7085		2.4036	2.4036
H3	1.0759	2.4036		1.9077
H4	1.0759	2.4036	1.9077

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	3206	3206	7.63	103.63	0.14	0.25
2	A₁	1440	1440	11.98
3	A₁	846	846	38.88
4	B₁	61	61	88.91
5	B₂	3363	3363	0.07
6	B₂	1020	1020	0.91

Atom	y (Å)	z (Å)
C1	0.000	-1.122
Cl2	0.000	0.587
H3	0.954	-1.620
H4	-0.954	-1.620

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.554		Br2	C1	H4	117.554
H3	C1	H4	124.893

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.576		Br2	C1	H4	117.576
H3	C1	H4	124.848

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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