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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	-958.645184
Energy at 298.15K
HF Energy	-958.645184
Nuclear repulsion energy	124.947766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3161	0.39
2	A₁	737	729	7.13
3	A₁	309	306	0.08
4	B₁	348i	344i	65.69
5	B₂	1219	1207	41.83
6	B₂	892	882	182.12

Atom	y (Å)	z (Å)
C1	0.000	0.669
H2	0.000	1.755
Cl3	1.487	-0.170
Cl4	-1.487	-0.170

	C1	H2	Cl3	Cl4
C1		1.0852	1.7077	1.7077
H2	1.0852		2.4321	2.4321
Cl3	1.7077	2.4321		2.9748
Cl4	1.7077	2.4321	2.9748

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

using model chemistry: PBEPBE/6-311G*

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	-958.645951
Energy at 298.15K	-958.646698
HF Energy	-958.645951
Nuclear repulsion energy	124.726398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3119	3.35
2	A'	744	736	13.33
3	A'	456	451	35.63
4	A'	303	300	0.80
5	A"	1228	1215	34.05
6	A"	856	847	209.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.694	0.000
H2	-0.493	1.658	0.000
Cl3	0.012	-0.171	1.484
Cl4	0.012	-0.171	-1.484

	C1	H2	Cl3	Cl4
C1		1.0887	1.7182	1.7182
H2	1.0887		2.4096	2.4096
Cl3	1.7182	2.4096		2.9688
Cl4	1.7182	2.4096	2.9688

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.427		Cl3	C1	Cl4	121.146
Cl4	C1	H2	119.427

Number	Element	Mulliken
1	C	-0.418
2	H	0.304
3	Cl	0.057
4	Cl	0.057

	x	y	z	Total
	0.000	0.000	0.897	0.897
CHELPG
AIM
ESP

<r²>	101.393
(<r²>)^1/2	10.069

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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