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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	-498.757070
Energy at 298.15K	-498.757849
HF Energy	-498.466293
Nuclear repulsion energy	45.392713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3071	7.29
2	A'	1501	1398	17.85
3	A'	876	816	36.38
4	A'	141	131	91.03
5	A"	3448	3212	0.00
6	A"	1047	975	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.124	0.000
Cl2	-0.011	-0.587	0.000
H3	0.122	1.616	0.945
H4	0.122	1.616	-0.945

	C1	Cl2	H3	H4
C1		1.7113	1.0740	1.0740
Cl2	1.7113		2.4012	2.4012
H3	1.0740	2.4012		1.8908
H4	1.0740	2.4012	1.8908

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

using model chemistry: MP3=FULL/6-31+G**

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	-498.757068
Energy at 298.15K
HF Energy	-498.466257
Nuclear repulsion energy	45.401815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3073	7.02
2	A₁	1501	1398	17.98
3	A₁	877	817	36.05
4	B₁	100i	93i	94.47
5	B₂	3450	3214	0.00
6	B₂	1046	974	0.20

Atom	y (Å)	z (Å)
C1	0.000	-1.117
Cl2	0.000	0.585
H3	0.946	-1.622
H4	-0.946	-1.622

	C1	Cl2	H3	H4
C1		1.7022	1.0726	1.0726
Cl2	1.7022		2.4015	2.4015
H3	1.0726	2.4015		1.8925
H4	1.0726	2.4015	1.8925

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.267		Br2	C1	H4	117.267
H3	C1	H4	123.345

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.090		Br2	C1	H4	118.090
H3	C1	H4	123.820

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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