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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	-959.098803
Energy at 298.15K
HF Energy	-959.098803
Nuclear repulsion energy	124.942279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3151	0.28
2	A₁	739	714	8.52
3	A₁	312	302	0.14
4	B₁	366i	353i	62.43
5	B₂	1255	1213	48.17
6	B₂	896	865	179.87

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.749
Cl3	1.487	-0.170
Cl4	-1.487	-0.170

	C1	H2	Cl3	Cl4
C1		1.0770	1.7089	1.7089
H2	1.0770		2.4275	2.4275
Cl3	1.7089	2.4275		2.9747
Cl4	1.7089	2.4275	2.9747

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

using model chemistry: B3LYP/6-311G*

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	-959.099637
Energy at 298.15K	-959.100412
HF Energy	-959.099637
Nuclear repulsion energy	124.727708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3115	3.01
2	A'	748	723	15.21
3	A'	478	462	32.14
4	A'	306	296	0.60
5	A"	1264	1222	40.16
6	A"	861	832	208.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.488	1.654	0.000
Cl3	0.012	-0.172	1.484
Cl4	0.012	-0.172	-1.484

	C1	H2	Cl3	Cl4
C1		1.0802	1.7193	1.7193
H2	1.0802		2.4051	2.4051
Cl3	1.7193	2.4051		2.9684
Cl4	1.7193	2.4051	2.9684

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.497		Cl3	C1	Cl4	121.005
Cl4	C1	H2	119.497

Number	Element	Mulliken
1	C	-0.382
2	H	0.300
3	Cl	0.041
4	Cl	0.041

	x	y	z	Total
	0.000	0.000	0.983	0.983
CHELPG
AIM
ESP

<r²>	101.478
(<r²>)^1/2	10.074

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

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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