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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	-959.087988
Energy at 298.15K
HF Energy	-959.087988
Nuclear repulsion energy	124.707539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3162	0.86
2	A₁	743	721	6.72
3	A₁	306	297	0.32
4	B₁	374i	363i	35.97
5	B₂	1211	1175	51.46
6	B₂	903	876	150.37

Atom	y (Å)	z (Å)
C1	0.000	0.679
H2	0.000	1.764
Cl3	1.487	-0.172
Cl4	-1.487	-0.172

	C1	H2	Cl3	Cl4
C1		1.0852	1.7135	1.7135
H2	1.0852		2.4414	2.4414
Cl3	1.7135	2.4414		2.9747
Cl4	1.7135	2.4414	2.9747

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

using model chemistry: B3LYPultrafine/aug-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	-959.088939
Energy at 298.15K	-959.089722
HF Energy	-959.088939
Nuclear repulsion energy	124.518381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3117	0.61
2	A'	750	728	12.26
3	A'	490	475	20.55
4	A'	299	290	0.42
5	A"	1213	1177	39.60
6	A"	866	840	178.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.706	0.000
H2	-0.513	1.660	0.000
Cl3	0.013	-0.173	1.483
Cl4	0.013	-0.173	-1.483

	C1	H2	Cl3	Cl4
C1		1.0889	1.7245	1.7245
H2	1.0889		2.4160	2.4160
Cl3	1.7245	2.4160		2.9664
Cl4	1.7245	2.4160	2.9664

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.772		Cl3	C1	Cl4	120.455
Cl4	C1	H2	119.772

Number	Element	Mulliken
1	C	0.095
2	H	-0.215
3	Cl	0.060
4	Cl	0.060

	x	y	z	Total
	0.000	0.000	0.942	0.942
CHELPG
AIM
ESP

<r²>	101.426
(<r²>)^1/2	10.071

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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