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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	-498.928191
Energy at 298.15K
HF Energy	-498.515279
Nuclear repulsion energy	45.586127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3047	6.04
2	A'	1467	1368	11.71
3	A'	869	811	32.91
4	A'	197	184	69.22
5	A"	3396	3167	0.27
6	A"	1023	954	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.113	0.000
Cl2	-0.000	-0.583	0.000
H3	0.000	1.612	0.944
H4	0.000	1.612	-0.944

	C1	Cl2	H3	H4
C1		1.6958	1.0679	1.0679
Cl2	1.6958		2.3894	2.3894
H3	1.0679	2.3894		1.8879
H4	1.0679	2.3894	1.8879

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

using model chemistry: MP3=FULL/cc-pVTZ

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)
1	A₁	3267	3047	6.05
2	A₁	1467	1368	11.71
3	A₁	870	811	32.88
4	B₁	199	186	69.21
5	B₂	3396	3167	0.26
6	B₂	1023	954	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.113
Cl2	0.000	0.583
H3	0.944	-1.613
H4	-0.944	-1.613

	C1	Cl2	H3	H4
C1		1.6955	1.0679	1.0679
Cl2	1.6955		2.3895	2.3895
H3	1.0679	2.3895		1.8875
H4	1.0679	2.3895	1.8875

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.875		Br2	C1	H4	117.875
H3	C1	H4	124.251

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.900		Br2	C1	H4	117.900
H3	C1	H4	124.201

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

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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