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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	-958.532786
Energy at 298.15K
HF Energy	-958.477325
Nuclear repulsion energy	120.760987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3350	3350	0.61
2	A₁	685	685	13.56
3	A₁	290	290	0.75
4	B₁	428i	428i	88.51
5	B₂	1241	1241	61.18
6	B₂	854	854	149.49

Atom	y (Å)	z (Å)
C1	0.000	0.705
H2	0.000	1.781
Cl3	1.538	-0.177
Cl4	-1.538	-0.177

	C1	H2	Cl3	Cl4
C1		1.0755	1.7734	1.7734
H2	1.0755		2.4898	2.4898
Cl3	1.7734	2.4898		3.0766
Cl4	1.7734	2.4898	3.0766

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

using model chemistry: B2PLYP/6-31G

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	-958.534150
Energy at 298.15K	-958.534899
HF Energy	-958.478326
Nuclear repulsion energy	120.361220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3297	1.24
2	A'	709	709	27.03
3	A'	522	522	23.81
4	A'	285	285	0.67
5	A"	1253	1253	46.05
6	A"	810	810	180.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.737	0.000
H2	-0.536	1.667	0.000
Cl3	0.013	-0.179	1.537
Cl4	0.013	-0.179	-1.537

	C1	H2	Cl3	Cl4
C1		1.0800	1.7887	1.7887
H2	1.0800		2.4635	2.4635
Cl3	1.7887	2.4635		3.0731
Cl4	1.7887	2.4635	3.0731

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.836		Cl3	C1	Cl4	120.329
Cl4	C1	H2	119.836

Number	Element	Mulliken
1	C	-0.453
2	H	0.236
3	Cl	0.108
4	Cl	0.108

	x	y	z	Total
	0.000	0.000	1.315	1.315
CHELPG
AIM
ESP

<r²>	107.269
(<r²>)^1/2	10.357

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

using model chemistry: B2PLYP/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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