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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	-498.796204
Energy at 298.15K
HF Energy	-498.490556
Nuclear repulsion energy	44.936903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3223	7.40
2	A'	1434	1434	14.50
3	A'	847	847	35.45
4	A'	244	244	60.21
5	A"	3379	3379	0.11
6	A"	1004	1004	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.130	0.000
Cl2	-0.009	-0.590	0.000
H3	0.100	1.627	0.960
H4	0.100	1.627	-0.960

	C1	Cl2	H3	H4
C1		1.7203	1.0863	1.0863
Cl2	1.7203		2.4182	2.4182
H3	1.0863	2.4182		1.9201
H4	1.0863	2.4182	1.9201

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

using model chemistry: MP3=FULL/aug-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	-498.796185
Energy at 298.15K
HF Energy	-498.490429
Nuclear repulsion energy	44.960154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3230	6.68
2	A₁	1436	1436	15.00
3	A₁	849	849	34.41
4	B₁	171i	171i	66.35
5	B₂	3388	3388	0.26
6	B₂	1000	1000	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.962	-1.632
H4	-0.962	-1.632

	C1	Cl2	H3	H4
C1		1.7186	1.0857	1.0857
Cl2	1.7186		2.4215	2.4215
H3	1.0857	2.4215		1.9237
H4	1.0857	2.4215	1.9237

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.195		Br2	C1	H4	117.195
H3	C1	H4	124.199

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.638		Br2	C1	H4	117.638
H3	C1	H4	124.724

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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