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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	-958.926033
Energy at 298.15K
HF Energy	-958.926033
Nuclear repulsion energy	121.361613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3346	0.41
2	A₁	702	702	16.62
3	A₁	293	293	0.68
4	B₁	419i	419i	111.61
5	B₂	1224	1224	44.64
6	B₂	886	886	160.31

Atom	y (Å)	z (Å)
C1	0.000	0.703
H2	0.000	1.781
Cl3	1.530	-0.176
Cl4	-1.530	-0.176

	C1	H2	Cl3	Cl4
C1		1.0782	1.7644	1.7644
H2	1.0782		2.4843	2.4843
Cl3	1.7644	2.4843		3.0592
Cl4	1.7644	2.4843	3.0592

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

using model chemistry: wB97X-D/SDD

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	-958.927305
Energy at 298.15K	-958.928062
HF Energy	-958.927305
Nuclear repulsion energy	121.096767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3294	3.15
2	A'	717	717	29.78
3	A'	515	515	28.50
4	A'	288	288	0.86
5	A"	1245	1245	36.58
6	A"	847	847	183.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.734	0.000
H2	-0.540	1.665	0.000
Cl3	0.013	-0.178	1.526
Cl4	0.013	-0.178	-1.526

	C1	H2	Cl3	Cl4
C1		1.0826	1.7778	1.7778
H2	1.0826		2.4558	2.4558
Cl3	1.7778	2.4558		3.0516
Cl4	1.7778	2.4558	3.0516

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.894		Cl3	C1	Cl4	120.213
Cl4	C1	H2	119.894

Number	Element	Mulliken
1	C	-0.399
2	H	0.304
3	Cl	0.048
4	Cl	0.048

	x	y	z	Total
	0.000	0.000	1.308	1.308
CHELPG
AIM
ESP

<r²>	106.142
(<r²>)^1/2	10.303

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

using model chemistry: wB97X-D/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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