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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	-956.504917
Energy at 298.15K
HF Energy	-956.504917
Nuclear repulsion energy	126.434085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3158	0.75
2	A₁	774	760	7.45
3	A₁	315	309	0.27
4	B₁	232i	227i	70.26
5	B₂	1223	1200	42.53
6	B₂	951	933	158.99

Atom	y (Å)	z (Å)
C1	0.000	0.662
H2	0.000	1.752
Cl3	1.468	-0.168
Cl4	-1.468	-0.168

	C1	H2	Cl3	Cl4
C1		1.0893	1.6870	1.6870
H2	1.0893		2.4171	2.4171
Cl3	1.6870	2.4171		2.9363
Cl4	1.6870	2.4171	2.9363

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

using model chemistry: LSDA/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	-956.505090
Energy at 298.15K	-956.505732
HF Energy	-956.505090
Nuclear repulsion energy	126.350490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3136	0.87
2	A'	776	761	10.08
3	A'	342	336	31.08
4	A'	290	284	23.15
5	A"	1225	1202	37.97
6	A"	934	916	172.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.675	0.000
H2	-0.358	1.703	0.000
Cl3	0.009	-0.169	1.466
Cl4	0.009	-0.169	-1.466

	C1	H2	Cl3	Cl4
C1		1.0910	1.6919	1.6919
H2	1.0910		2.4058	2.4058
Cl3	1.6919	2.4058		2.9322
Cl4	1.6919	2.4058	2.9322

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.507		Cl3	C1	Cl4	120.985
Cl4	C1	H2	119.507

Number	Element	Mulliken
1	C	-0.432
2	H	0.253
3	Cl	0.090
4	Cl	0.090

	x	y	z	Total
	0.000	0.000	0.872	0.872
CHELPG
AIM
ESP

<r²>	98.865
(<r²>)^1/2	9.943

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

using model chemistry: LSDA/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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