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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	-959.039417
Energy at 298.15K
HF Energy	-959.039417
Nuclear repulsion energy	125.793569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3146	0.10
2	A₁	772	732	10.61
3	A₁	319	302	0.42
4	B₁	335i	317i	59.31
5	B₂	1277	1211	55.80
6	B₂	951	902	157.01

Atom	y (Å)	z (Å)
C1	0.000	0.667
H2	0.000	1.745
Cl3	1.477	-0.169
Cl4	-1.477	-0.169

	C1	H2	Cl3	Cl4
C1		1.0785	1.6968	1.6968
H2	1.0785		2.4177	2.4177
Cl3	1.6968	2.4177		2.9532
Cl4	1.6968	2.4177	2.9532

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

using model chemistry: mPW1PW91/6-31G*

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	-959.039970
Energy at 298.15K	-959.040750
HF Energy	-959.039970
Nuclear repulsion energy	125.669062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3115	1.61
2	A'	778	737	15.57
3	A'	452	429	33.35
4	A'	311	295	1.31
5	A"	1283	1216	47.91
6	A"	925	877	179.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.687	0.000
H2	-0.444	1.667	0.000
Cl3	0.011	-0.170	1.473
Cl4	0.011	-0.170	-1.473

	C1	H2	Cl3	Cl4
C1		1.0811	1.7045	1.7045
H2	1.0811		2.3988	2.3988
Cl3	1.7045	2.3988		2.9468
Cl4	1.7045	2.3988	2.9468

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.515		Cl3	C1	Cl4	120.970
Cl4	C1	H2	119.515

Number	Element	Mulliken
1	C	-0.399
2	H	0.259
3	Cl	0.070
4	Cl	0.070

	x	y	z	Total
	0.000	0.000	1.020	1.020
CHELPG
AIM
ESP

<r²>	99.783
(<r²>)^1/2	9.989

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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