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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	-958.698260
Energy at 298.15K
HF Energy	-958.698260
Nuclear repulsion energy	125.859331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3153	0.18
2	A₁	773	737	10.64
3	A₁	319	304	0.43
4	B₁	325i	310i	57.11
5	B₂	1264	1206	54.33
6	B₂	950	907	156.99

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.747
Cl3	1.475	-0.169
Cl4	-1.475	-0.169

	C1	H2	Cl3	Cl4
C1		1.0793	1.6962	1.6962
H2	1.0793		2.4185	2.4185
Cl3	1.6962	2.4185		2.9504
Cl4	1.6962	2.4185	2.9504

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

using model chemistry: HSEh1PBE/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	-958.698759
Energy at 298.15K	-958.699530
HF Energy	-958.698759
Nuclear repulsion energy	125.738197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3121	1.36
2	A'	777	742	15.12
3	A'	437	417	33.38
4	A'	311	297	1.50
5	A"	1267	1210	46.85
6	A"	926	884	177.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.686	0.000
H2	-0.435	1.672	0.000
Cl3	0.011	-0.170	1.472
Cl4	0.011	-0.170	-1.472

	C1	H2	Cl3	Cl4
C1		1.0819	1.7034	1.7034
H2	1.0819		2.4003	2.4003
Cl3	1.7034	2.4003		2.9447
Cl4	1.7034	2.4003	2.9447

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.575		Cl3	C1	Cl4	120.849
Cl4	C1	H2	119.575

Number	Element	Mulliken
1	C	-0.356
2	H	0.217
3	Cl	0.070
4	Cl	0.070

	x	y	z	Total
	0.000	0.000	1.009	1.009
CHELPG
AIM
ESP

<r²>	99.692
(<r²>)^1/2	9.985

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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