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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	-958.658469
Energy at 298.15K
HF Energy	-958.658469
Nuclear repulsion energy	125.901970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3149	0.16
2	A₁	776	737	10.52
3	A₁	320	304	0.42
4	B₁	330i	313i	59.66
5	B₂	1275	1211	55.56
6	B₂	957	909	156.19

Atom	y (Å)	z (Å)
C1	0.000	0.667
H2	0.000	1.746
Cl3	1.475	-0.169
Cl4	-1.475	-0.169

	C1	H2	Cl3	Cl4
C1		1.0799	1.6952	1.6952
H2	1.0799		2.4175	2.4175
Cl3	1.6952	2.4175		2.9501
Cl4	1.6952	2.4175	2.9501

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

using model chemistry: PBE1PBE/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	-958.659001
Energy at 298.15K	-958.659778
HF Energy	-958.659001
Nuclear repulsion energy	125.782780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3117	1.51
2	A'	781	742	15.28
3	A'	446	424	33.99
4	A'	312	296	1.46
5	A"	1280	1217	47.78
6	A"	931	885	177.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.686	0.000
H2	-0.441	1.669	0.000
Cl3	0.011	-0.170	1.472
Cl4	0.011	-0.170	-1.472

	C1	H2	Cl3	Cl4
C1		1.0824	1.7027	1.7027
H2	1.0824		2.3989	2.3989
Cl3	1.7027	2.3989		2.9439
Cl4	1.7027	2.3989	2.9439

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.529		Cl3	C1	Cl4	120.942
Cl4	C1	H2	119.529

Number	Element	Mulliken
1	C	-0.404
2	H	0.259
3	Cl	0.073
4	Cl	0.073

	x	y	z	Total
	0.000	0.000	1.013	1.013
CHELPG
AIM
ESP

<r²>	99.662
(<r²>)^1/2	9.983

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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