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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	-958.626174
Energy at 298.15K
HF Energy	-958.626174
Nuclear repulsion energy	124.631974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3169	0.23
2	A₁	740	736	8.98
3	A₁	302	301	0.25
4	B₁	368i	365i	52.94
5	B₂	1167	1160	44.55
6	B₂	903	897	158.32

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.770
Cl3	1.489	-0.171
Cl4	-1.489	-0.171

	C1	H2	Cl3	Cl4
C1		1.0958	1.7126	1.7126
H2	1.0958		2.4469	2.4469
Cl3	1.7126	2.4469		2.9784
Cl4	1.7126	2.4469	2.9784

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-958.627162
Energy at 298.15K	-958.627927
HF Energy	-958.627162
Nuclear repulsion energy	124.428867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3119	1.67
2	A'	745	741	14.93
3	A'	483	480	26.15
4	A'	297	295	0.46
5	A"	1171	1164	34.20
6	A"	865	860	185.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.703	0.000
H2	-0.528	1.660	0.000
Cl3	0.013	-0.173	1.485
Cl4	0.013	-0.173	-1.485

	C1	H2	Cl3	Cl4
C1		1.0999	1.7240	1.7240
H2	1.0999		2.4205	2.4205
Cl3	1.7240	2.4205		2.9700
Cl4	1.7240	2.4205	2.9700

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.592		Cl3	C1	Cl4	120.816
Cl4	C1	H2	119.592

Number	Element	Mulliken
1	C	-0.153
2	H	0.109
3	Cl	0.022
4	Cl	0.022

	x	y	z	Total
	0.000	0.000	0.787	0.787
CHELPG
AIM
ESP

<r²>	101.135
(<r²>)^1/2	10.057

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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