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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	-958.976300
Energy at 298.15K
HF Energy	-958.976300
Nuclear repulsion energy	120.468761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3310	3182	0.66
2	A₁	672	646	14.66
3	A₁	285	274	0.40
4	B₁	410i	395i	115.20
5	B₂	1206	1160	42.02
6	B₂	838	806	168.65

Atom	y (Å)	z (Å)
C1	0.000	0.705
H2	0.000	1.785
Cl3	1.543	-0.177
Cl4	-1.543	-0.177

	C1	H2	Cl3	Cl4
C1		1.0800	1.7768	1.7768
H2	1.0800		2.4955	2.4955
Cl3	1.7768	2.4955		3.0856
Cl4	1.7768	2.4955	3.0856

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

using model chemistry: B3LYP/SDD

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	-958.977726
Energy at 298.15K	-958.978443
HF Energy	-958.977726
Nuclear repulsion energy	120.089989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3127	3.92
2	A'	696	669	30.22
3	A'	513	493	26.34
4	A'	279	268	0.47
5	A"	1219	1172	33.28
6	A"	794	763	193.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.739	0.000
H2	-0.562	1.659	0.000
Cl3	0.014	-0.179	1.540
Cl4	0.014	-0.179	-1.540

	C1	H2	Cl3	Cl4
C1		1.0851	1.7929	1.7929
H2	1.0851		2.4658	2.4658
Cl3	1.7929	2.4658		3.0799
Cl4	1.7929	2.4658	3.0799

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.740		Cl3	C1	Cl4	120.519
Cl4	C1	H2	119.740

Number	Element	Mulliken
1	C	-0.397
2	H	0.291
3	Cl	0.053
4	Cl	0.053

	x	y	z	Total
	0.000	0.000	1.190	1.190
CHELPG
AIM
ESP

<r²>	107.489
(<r²>)^1/2	10.368

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

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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