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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	-958.626170
Energy at 298.15K
HF Energy	-958.626170
Nuclear repulsion energy	124.640889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3169	0.23
2	A₁	740	736	8.98
3	A₁	302	300	0.24
4	B₁	368i	366i	52.93
5	B₂	1166	1160	44.17
6	B₂	901	896	158.51

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.770
Cl3	1.489	-0.171
Cl4	-1.489	-0.171

	C1	H2	Cl3	Cl4
C1		1.0958	1.7125	1.7125
H2	1.0958		2.4468	2.4468
Cl3	1.7125	2.4468		2.9781
Cl4	1.7125	2.4468	2.9781

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

using model chemistry: PBEPBE/cc-pVDZ

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	-958.627153
Energy at 298.15K	-958.627914
HF Energy	-958.627153
Nuclear repulsion energy	124.419238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3119	1.65
2	A'	745	740	14.89
3	A'	481	478	26.26
4	A'	296	295	0.46
5	A"	1170	1163	33.83
6	A"	862	857	186.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.703	0.000
H2	-0.527	1.661	0.000
Cl3	0.013	-0.173	1.485
Cl4	0.013	-0.173	-1.485

	C1	H2	Cl3	Cl4
C1		1.0999	1.7241	1.7241
H2	1.0999		2.4208	2.4208
Cl3	1.7241	2.4208		2.9703
Cl4	1.7241	2.4208	2.9703

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.595		Cl3	C1	Cl4	120.811
Cl4	C1	H2	119.595

Number	Element	Mulliken
1	C	-0.153
2	H	0.109
3	Cl	0.022
4	Cl	0.022

	x	y	z	Total
	0.000	0.000	0.787	0.787
CHELPG
AIM
ESP

<r²>	101.121
(<r²>)^1/2	10.056

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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