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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	-947.078376
Energy at 298.15K
HF Energy	-947.078376
Nuclear repulsion energy	121.380438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3693	3015	13.27
2	A₁	823	672	26.44
3	A₁	308	252	5.05
4	B₁	565i	461i	20.57
5	B₂	1385	1131	123.70
6	B₂	1090	890	47.91

Atom	y (Å)	z (Å)
C1	0.000	0.700
H2	0.000	1.788
Cl3	1.530	-0.176
Cl4	-1.530	-0.176

	C1	H2	Cl3	Cl4
C1		1.0881	1.7627	1.7627
H2	1.0881		2.4895	2.4895
Cl3	1.7627	2.4895		3.0591
Cl4	1.7627	2.4895	3.0591

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

using model chemistry: HF/STO-3G

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	-947.081441
Energy at 298.15K	-947.082316
HF Energy	-947.081441
Nuclear repulsion energy	121.616057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	2991	8.05
2	A'	845	690	31.84
3	A'	705	576	0.68
4	A'	306	250	4.28
5	A"	1401	1144	87.96
6	A"	1072	875	83.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.740	0.000
H2	-0.608	1.638	0.000
Cl3	0.015	-0.179	1.516
Cl4	0.015	-0.179	-1.516

	C1	H2	Cl3	Cl4
C1		1.0931	1.7725	1.7725
H2	1.0931		2.4470	2.4470
Cl3	1.7725	2.4470		3.0312
Cl4	1.7725	2.4470	3.0312

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.804		Cl3	C1	Cl4	120.392
Cl4	C1	H2	119.804

Number	Element	Mulliken
1	C	0.036
2	H	0.130
3	Cl	-0.083
4	Cl	-0.083

	x	y	z	Total
	0.000	0.000	1.693	1.693
CHELPG
AIM
ESP

<r²>	105.161
(<r²>)^1/2	10.255

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

using model chemistry: HF/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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