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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	-498.726977
Energy at 298.15K
HF Energy	-498.460696
Nuclear repulsion energy	45.180115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3065	8.03
2	A'	1469	1399	14.21
3	A'	866	825	32.11
4	A'	242	231	78.46
5	A"	3363	3203	0.72
6	A"	1037	987	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.122	0.000
Cl2	-0.008	-0.587	0.000
H3	0.095	1.625	0.952
H4	0.095	1.625	-0.952

	C1	Cl2	H3	H4
C1		1.7098	1.0818	1.0818
Cl2	1.7098		2.4107	2.4107
H3	1.0818	2.4107		1.9049
H4	1.0818	2.4107	1.9049

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

using model chemistry: QCISD/6-31G*

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	-498.726960
Energy at 298.15K
HF Energy	-498.460569
Nuclear repulsion energy	45.195363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3070	7.11
2	A₁	1468	1398	14.56
3	A₁	868	827	31.22
4	B₁	174i	165i	86.32
5	B₂	3370	3209	0.44
6	B₂	1033	984	0.14

Atom	y (Å)	z (Å)
C1	0.000	-1.121
Cl2	0.000	0.587
H3	0.955	-1.629
H4	-0.955	-1.629

	C1	Cl2	H3	H4
C1		1.7086	1.0813	1.0813
Cl2	1.7086		2.4133	2.4133
H3	1.0813	2.4133		1.9093
H4	1.0813	2.4133	1.9093

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.669		Br2	C1	H4	117.669
H3	C1	H4	123.392

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.009		Br2	C1	H4	118.009
H3	C1	H4	123.982

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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