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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	-954.585296
Energy at 298.15K
HF Energy	-954.585296
Nuclear repulsion energy	123.455265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3180	0.00
2	A₁	689	685	8.99
3	A₁	297	295	0.24
4	B₁	284i	282i	80.79
5	B₂	1222	1214	35.48
6	B₂	815	810	172.01

Atom	y (Å)	z (Å)
C1	0.000	0.684
H2	0.000	1.768
Cl3	1.504	-0.173
Cl4	-1.504	-0.173

	C1	H2	Cl3	Cl4
C1		1.0840	1.7310	1.7310
H2	1.0840		2.4553	2.4553
Cl3	1.7310	2.4553		3.0084
Cl4	1.7310	2.4553	3.0084

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

using model chemistry: BLYP/3-21G*

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	-954.585754
Energy at 298.15K	-954.586373
HF Energy	-954.585754
Nuclear repulsion energy	123.107267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3140	1.59
2	A'	701	696	17.70
3	A'	381	378	41.48
4	A'	292	290	1.21
5	A"	1228	1220	28.77
6	A"	779	774	191.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.707	0.000
H2	-0.462	1.686	0.000
Cl3	0.012	-0.174	1.503
Cl4	0.012	-0.174	-1.503

	C1	H2	Cl3	Cl4
C1		1.0875	1.7427	1.7427
H2	1.0875		2.4384	2.4384
Cl3	1.7427	2.4384		3.0067
Cl4	1.7427	2.4384	3.0067

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.659		Cl3	C1	Cl4	120.683
Cl4	C1	H2	119.659

Number	Element	Mulliken
1	C	-0.407
2	H	0.255
3	Cl	0.076
4	Cl	0.076

	x	y	z	Total
	0.000	0.000	0.918	0.918
CHELPG
AIM
ESP

<r²>	102.994
(<r²>)^1/2	10.149

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

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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