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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	-959.093510
Energy at 298.15K
HF Energy	-959.093510
Nuclear repulsion energy	124.948988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3149	0.36
2	A₁	748	724	7.19
3	A₁	304	294	0.37
4	B₁	417i	403i	35.61
5	B₂	1207	1167	53.75
6	B₂	912	882	150.08

Atom	y (Å)	z (Å)
C1	0.000	0.680
H2	0.000	1.765
Cl3	1.484	-0.172
Cl4	-1.484	-0.172

	C1	H2	Cl3	Cl4
C1		1.0853	1.7106	1.7106
H2	1.0853		2.4398	2.4398
Cl3	1.7106	2.4398		2.9672
Cl4	1.7106	2.4398	2.9672

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

using model chemistry: TPSSh/aug-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	-959.094842
Energy at 298.15K	-959.095653
HF Energy	-959.094842
Nuclear repulsion energy	124.731514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3097	1.01
2	A'	755	730	13.93
3	A'	527	510	18.14
4	A'	297	288	0.33
5	A"	1209	1170	39.32
6	A"	867	839	182.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.711	0.000
H2	-0.547	1.645	0.000
Cl3	0.014	-0.174	1.479
Cl4	0.014	-0.174	-1.479

	C1	H2	Cl3	Cl4
C1		1.0896	1.7233	1.7233
H2	1.0896		2.4105	2.4105
Cl3	1.7233	2.4105		2.9575
Cl4	1.7233	2.4105	2.9575

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.854		Cl3	C1	Cl4	120.291
Cl4	C1	H2	119.854

Number	Element	Mulliken
1	C	0.018
2	H	-0.072
3	Cl	0.027
4	Cl	0.027

	x	y	z	Total
	0.000	0.000	0.962	0.962
CHELPG
AIM
ESP

<r²>	100.899
(<r²>)^1/2	10.045

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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