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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	-68.507704
Energy at 298.15K
HF Energy	-68.507704
Nuclear repulsion energy	39.389667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3313	3184	0.58
2	A₁	678	652	17.09
3	A₁	286	275	0.50
4	B₁	411i	395i	118.81
5	B₂	1213	1166	40.48
6	B₂	845	812	171.34

Atom	y (Å)	z (Å)
C1	0.000	0.704
H2	0.000	1.784
Cl3	1.540	-0.177
Cl4	-1.540	-0.177

	C1	H2	Cl3	Cl4
C1		1.0799	1.7740	1.7740
H2	1.0799		2.4933	2.4933
Cl3	1.7740	2.4933		3.0792
Cl4	1.7740	2.4933	3.0792

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

using model chemistry: B3LYP/LANL2DZ

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	-68.509116
Energy at 298.15K	-68.509840
HF Energy	-68.509116
Nuclear repulsion energy	39.209304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3130	3.84
2	A'	701	674	32.56
3	A'	515	495	27.12
4	A'	281	270	0.55
5	A"	1224	1176	31.65
6	A"	801	770	196.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.738	0.000
H2	-0.559	1.660	0.000
Cl3	0.014	-0.179	1.537
Cl4	0.014	-0.179	-1.537

	C1	H2	Cl3	Cl4
C1		1.0849	1.7896	1.7896
H2	1.0849		2.4638	2.4638
Cl3	1.7896	2.4638		3.0732
Cl4	1.7896	2.4638	3.0732

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.788		Cl3	C1	Cl4	120.424
Cl4	C1	H2	119.788

Number	Element	Mulliken
1	C	-0.354
2	H	0.290
3	Cl	0.032
4	Cl	0.032

	x	y	z	Total
	0.000	0.000	1.248	1.248
CHELPG
AIM
ESP

<r²>	58.253
(<r²>)^1/2	7.632

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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