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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	-948.519779
Energy at 298.15K
HF Energy	-948.519779
Nuclear repulsion energy	120.305720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3459	3087	9.45
2	A₁	763	681	22.56
3	A₁	289	258	2.82
4	B₁	533i	476i	41.11
5	B₂	1268	1131	91.49
6	B₂	994	887	87.55

Atom	y (Å)	z (Å)
C1	0.000	0.702
H2	0.000	1.802
Cl3	1.545	-0.177
Cl4	-1.545	-0.177

	C1	H2	Cl3	Cl4
C1		1.1000	1.7771	1.7771
H2	1.1000		2.5104	2.5104
Cl3	1.7771	2.5104		3.0891
Cl4	1.7771	2.5104	3.0891

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

using model chemistry: B3LYP/STO-3G

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	-948.523321
Energy at 298.15K	-948.524084
HF Energy	-948.523321
Nuclear repulsion energy	120.157733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3018	3.96
2	A'	791	706	30.17
3	A'	647	577	3.53
4	A'	284	253	2.11
5	A"	1278	1140	55.30
6	A"	951	848	124.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.753	0.000
H2	-0.676	1.619	0.000
Cl3	0.017	-0.181	1.533
Cl4	0.017	-0.181	-1.533

	C1	H2	Cl3	Cl4
C1		1.1091	1.7955	1.7955
H2	1.1091		2.4640	2.4640
Cl3	1.7955	2.4640		3.0668
Cl4	1.7955	2.4640	3.0668

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.645		Cl3	C1	Cl4	120.711
Cl4	C1	H2	119.645

Number	Element	Mulliken
1	C	-0.024
2	H	0.133
3	Cl	-0.054
4	Cl	-0.054

	x	y	z	Total
	0.000	0.000	1.378	1.378
CHELPG
AIM
ESP

<r²>	106.555
(<r²>)^1/2	10.323

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

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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