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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₁
1	2	yes	CS	²A^'

	hartrees
Energy at 0K	-958.981536
Energy at 298.15K
HF Energy	-958.981536
Nuclear repulsion energy	123.638548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3175	0.00
2	A₁	713	708	9.22
3	A₁	300	297	0.28
4	B₁	377i	374i	57.80
5	B₂	1208	1199	49.05
6	B₂	856	850	171.72

Atom	y (Å)	z (Å)
C1	0.000	0.677
H2	0.000	1.763
Cl3	1.504	-0.171
Cl4	-1.504	-0.171

	C1	H2	Cl3	Cl4
C1		1.0860	1.7267	1.7267
H2	1.0860		2.4504	2.4504
Cl3	1.7267	2.4504		3.0073
Cl4	1.7267	2.4504	3.0073

All results from a given calculation for CHCl₂ (dichloromethyl radical)

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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	-958.982590
Energy at 298.15K	-958.983322
HF Energy	-958.982590
Nuclear repulsion energy	123.331653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3125	2.74
2	A'	725	720	17.29
3	A'	482	478	25.38
4	A'	294	291	0.35
5	A"	1212	1202	38.90
6	A"	814	808	200.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.707	0.000
H2	-0.528	1.653	0.000
Cl3	0.013	-0.173	1.501
Cl4	0.013	-0.173	-1.501

	C1	H2	Cl3	Cl4
C1		1.0901	1.7399	1.7399
H2	1.0901		2.4252	2.4252
Cl3	1.7399	2.4252		3.0014
Cl4	1.7399	2.4252	3.0014

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.444		Cl3	C1	Cl4	121.111
Cl4	C1	H2	119.444

Number	Element	Mulliken
1	C	-0.290
2	H	0.174
3	Cl	0.058
4	Cl	0.058

	x	y	z	Total
	0.000	0.000	0.929	0.929
CHELPG
AIM
ESP

<r²>	102.734
(<r²>)^1/2	10.136

All results from a given calculation for CHCl2 (dichloromethyl radical)

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for CHCl₂ (dichloromethyl radical)