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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	-35.989550
Energy at 298.15K
HF Energy	-35.989550
Nuclear repulsion energy	29.786048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3169	2.54
2	A₁	682	660	16.26
3	A₁	284	275	0.47
4	B₁	407i	395i	128.29
5	B₂	1195	1157	56.42
6	B₂	854	827	173.51

Atom	y (Å)	z (Å)
C1	0.000	0.712
H2	0.000	1.801
Cl3	1.553	-0.179
Cl4	-1.553	-0.179

	C1	H2	Cl3	Cl4
C1		1.0895	1.7903	1.7903
H2	1.0895		2.5163	2.5163
Cl3	1.7903	2.5163		3.1067
Cl4	1.7903	2.5163	3.1067

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

using model chemistry: B3LYP/CEP-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	-35.990943
Energy at 298.15K	-35.991670
HF Energy	-35.990943
Nuclear repulsion energy	29.683054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3121	9.37
2	A'	701	679	31.46
3	A'	517	501	32.98
4	A'	278	269	0.55
5	A"	1208	1170	44.82
6	A"	810	784	207.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.744	0.000
H2	-0.562	1.674	0.000
Cl3	0.014	-0.181	1.551
Cl4	0.014	-0.181	-1.551

	C1	H2	Cl3	Cl4
C1		1.0941	1.8059	1.8059
H2	1.0941		2.4858	2.4858
Cl3	1.8059	2.4858		3.1020
Cl4	1.8059	2.4858	3.1020

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.815		Cl3	C1	Cl4	120.370
Cl4	C1	H2	119.815

Number	Element	Mulliken
1	C	-0.376
2	H	0.278
3	Cl	0.049
4	Cl	0.049

	x	y	z	Total
	0.000	0.000	1.325	1.325
CHELPG
AIM
ESP

<r²>	58.211
(<r²>)^1/2	7.630

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

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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