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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	-36.039928
Energy at 298.15K
HF Energy	-36.039928
Nuclear repulsion energy	30.743520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3136	0.55
2	A₁	734	711	10.65
3	A₁	299	290	0.30
4	B₁	414i	402i	60.40
5	B₂	1231	1193	58.88
6	B₂	898	871	169.71

Atom	y (Å)	z (Å)
C1	0.000	0.682
H2	0.000	1.766
Cl3	1.503	-0.172
Cl4	-1.503	-0.172

	C1	H2	Cl3	Cl4
C1		1.0832	1.7288	1.7288
H2	1.0832		2.4524	2.4524
Cl3	1.7288	2.4524		3.0054
Cl4	1.7288	2.4524	3.0054

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

using model chemistry: B3LYP/CEP-121G*

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	-36.041252
Energy at 298.15K	-36.042046
HF Energy	-36.041252
Nuclear repulsion energy	30.680938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3093	4.68
2	A'	746	723	18.95
3	A'	530	514	22.44
4	A'	293	284	0.38
5	A"	1240	1202	49.61
6	A"	858	832	202.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.713	0.000
H2	-0.540	1.649	0.000
Cl3	0.014	-0.174	1.498
Cl4	0.014	-0.174	-1.498

	C1	H2	Cl3	Cl4
C1		1.0870	1.7411	1.7411
H2	1.0870		2.4236	2.4236
Cl3	1.7411	2.4236		2.9955
Cl4	1.7411	2.4236	2.9955

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.633		Cl3	C1	Cl4	120.734
Cl4	C1	H2	119.633

Number	Element	Mulliken
1	C	-0.244
2	H	0.237
3	Cl	0.004
4	Cl	0.004

	x	y	z	Total
	0.000	0.000	0.959	0.959
CHELPG
AIM
ESP

<r²>	55.298
(<r²>)^1/2	7.436

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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