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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	-948.594332
Energy at 298.15K
HF Energy	-948.594332
Nuclear repulsion energy	120.409899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3461	3461	9.59
2	A₁	764	764	23.27
3	A₁	290	290	2.87
4	B₁	564i	564i	40.11
5	B₂	1268	1268	94.31
6	B₂	998	998	88.90

Atom	y (Å)	z (Å)
C1	0.000	0.699
H2	0.000	1.800
Cl3	1.544	-0.176
Cl4	-1.544	-0.176

	C1	H2	Cl3	Cl4
C1		1.1008	1.7748	1.7748
H2	1.1008		2.5077	2.5077
Cl3	1.7748	2.5077		3.0879
Cl4	1.7748	2.5077	3.0879

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

using model chemistry: TPSSh/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	-948.598491
Energy at 298.15K	-948.599270
HF Energy	-948.598491
Nuclear repulsion energy	120.256879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3379	3.56
2	A'	800	800	30.49
3	A'	670	670	3.28
4	A'	284	284	2.11
5	A"	1279	1279	55.00
6	A"	951	951	128.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.754	0.000
H2	-0.696	1.606	0.000
Cl3	0.017	-0.180	1.532
Cl4	0.017	-0.180	-1.532

	C1	H2	Cl3	Cl4
C1		1.1106	1.7943	1.7943
H2	1.1106		2.4585	2.4585
Cl3	1.7943	2.4585		3.0638
Cl4	1.7943	2.4585	3.0638

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.549		Cl3	C1	Cl4	120.903
Cl4	C1	H2	119.549

Number	Element	Mulliken
1	C	-0.016
2	H	0.129
3	Cl	-0.057
4	Cl	-0.057

	x	y	z	Total
	0.000	0.000	1.383	1.383
CHELPG
AIM
ESP

<r²>	106.463
(<r²>)^1/2	10.318

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

using model chemistry: TPSSh/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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