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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	-959.041078
Energy at 298.15K
HF Energy	-959.041078
Nuclear repulsion energy	125.080472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3146	0.03
2	A₁	752	721	11.06
3	A₁	311	299	0.41
4	B₁	384i	368i	58.22
5	B₂	1252	1201	56.13
6	B₂	920	882	166.92

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.751
Cl3	1.485	-0.170
Cl4	-1.485	-0.170

	C1	H2	Cl3	Cl4
C1		1.0793	1.7070	1.7070
H2	1.0793		2.4281	2.4281
Cl3	1.7070	2.4281		2.9702
Cl4	1.7070	2.4281	2.9702

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

using model chemistry: TPSSh/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	-959.042019
Energy at 298.15K	-959.042817
HF Energy	-959.042019
Nuclear repulsion energy	124.879223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3103	2.36
2	A'	759	727	18.21
3	A'	499	479	27.50
4	A'	305	292	0.58
5	A"	1257	1205	45.56
6	A"	883	846	195.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.698	0.000
H2	-0.499	1.652	0.000
Cl3	0.012	-0.172	1.481
Cl4	0.012	-0.172	-1.481

	C1	H2	Cl3	Cl4
C1		1.0827	1.7176	1.7176
H2	1.0827		2.4046	2.4046
Cl3	1.7176	2.4046		2.9629
Cl4	1.7176	2.4046	2.9629

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.544		Cl3	C1	Cl4	120.913
Cl4	C1	H2	119.544

Number	Element	Mulliken
1	C	-0.340
2	H	0.215
3	Cl	0.063
4	Cl	0.063

	x	y	z	Total
	0.000	0.000	1.018	1.018
CHELPG
AIM
ESP

<r²>	100.722
(<r²>)^1/2	10.036

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

using model chemistry: TPSSh/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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