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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	-496.190791
Energy at 298.15K
HF Energy	-496.052240
Nuclear repulsion energy	42.846651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3217	3.69
2	A'	1446	1446	23.69
3	A'	705	705	37.51
4	A'	477	477	64.90
5	A"	3380	3380	0.24
6	A"	981	981	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	1.210	0.000
Cl2	-0.017	-0.623	0.000
H3	0.193	1.665	0.955
H4	0.193	1.665	-0.955

	C1	Cl2	H3	H4
C1		1.8325	1.0790	1.0790
Cl2	1.8325		2.4885	2.4885
H3	1.0790	2.4885		1.9105
H4	1.0790	2.4885	1.9105

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

using model chemistry: MP3=FULL/3-21G

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	-496.190489
Energy at 298.15K
HF Energy	-496.051925
Nuclear repulsion energy	42.951859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3236	1.90
2	A₁	1440	1440	27.71
3	A₁	705	705	33.28
4	B₁	359i	359i	105.37
5	B₂	3410	3410	0.03
6	B₂	962	962	0.15

Atom	y (Å)	z (Å)
C1	0.000	-1.202
Cl2	0.000	0.622
H3	0.964	-1.683
H4	-0.964	-1.683

	C1	Cl2	H3	H4
C1		1.8248	1.0769	1.0769
Cl2	1.8248		2.4983	2.4983
H3	1.0769	2.4983		1.9279
H4	1.0769	2.4983	1.9279

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.979		Br2	C1	H4	114.979
H3	C1	H4	124.574

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.474		Br2	C1	H4	116.474
H3	C1	H4	127.052

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

using model chemistry: MP3=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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