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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	-499.440027
Energy at 298.15K
HF Energy	-499.440027
Nuclear repulsion energy	44.736933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3083	7.49
2	A'	1371	1366	10.77
3	A'	787	784	36.49
4	A'	112	112	91.43
5	A"	3251	3239	0.56
6	A"	974	970	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.137	0.000
Cl2	-0.000	-0.594	0.000
H3	0.001	1.634	0.963
H4	0.001	1.634	-0.963

	C1	Cl2	H3	H4
C1		1.7307	1.0835	1.0835
Cl2	1.7307		2.4266	2.4266
H3	1.0835	2.4266		1.9260
H4	1.0835	2.4266	1.9260

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

using model chemistry: BLYP/6-311G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-499.440033
Energy at 298.15K	-499.440716
HF Energy	-499.440033
Nuclear repulsion energy	44.719460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	3085	7.43
2	A₁	1371	1365	10.76
3	A₁	783	780	36.62
4	B₁	110	109	91.49
5	B₂	3253	3241	0.53
6	B₂	975	971	1.15

Atom	y (Å)	z (Å)
C1	0.000	-1.138
Cl2	0.000	0.594
H3	0.963	-1.634
H4	-0.963	-1.634

	C1	Cl2	H3	H4
C1		1.7317	1.0835	1.0835
Cl2	1.7317		2.4268	2.4268
H3	1.0835	2.4268		1.9270
H4	1.0835	2.4268	1.9270

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.281		Br2	C1	H4	117.281
H3	C1	H4	125.438

Number	Element	Mulliken
1	C	-0.314
2	Cl	-0.017
3	H	0.166
4	H	0.166

	x	y	z	Total
	0.002	1.111	0.000	1.111
CHELPG
AIM
ESP

<r²>	32.898
(<r²>)^1/2	5.736

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

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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