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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	-948.447288
Energy at 298.15K
HF Energy	-948.447288
Nuclear repulsion energy	120.857884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3485	3084	10.85
2	A₁	776	687	23.37
3	A₁	294	260	2.96
4	B₁	533i	472i	39.95
5	B₂	1277	1130	90.99
6	B₂	1014	897	87.17

Atom	y (Å)	z (Å)
C1	0.000	0.697
H2	0.000	1.796
Cl3	1.538	-0.176
Cl4	-1.538	-0.176

	C1	H2	Cl3	Cl4
C1		1.0988	1.7684	1.7684
H2	1.0988		2.5008	2.5008
Cl3	1.7684	2.5008		3.0753
Cl4	1.7684	2.5008	3.0753

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

using model chemistry: B3PW91/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	-948.450723
Energy at 298.15K	-948.451505
HF Energy	-948.450723
Nuclear repulsion energy	120.723250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3016	4.91
2	A'	802	710	31.14
3	A'	651	576	3.41
4	A'	289	256	2.24
5	A"	1286	1138	55.58
6	A"	972	860	124.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.747	0.000
H2	-0.669	1.618	0.000
Cl3	0.017	-0.179	1.527
Cl4	0.017	-0.179	-1.527

	C1	H2	Cl3	Cl4
C1		1.1078	1.7860	1.7860
H2	1.1078		2.4557	2.4557
Cl3	1.7860	2.4557		3.0533
Cl4	1.7860	2.4557	3.0533

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.596		Cl3	C1	Cl4	120.808
Cl4	C1	H2	119.596

Number	Element	Mulliken
1	C	-0.026
2	H	0.137
3	Cl	-0.056
4	Cl	-0.056

	x	y	z	Total
	0.000	0.000	1.405	1.405
CHELPG
AIM
ESP

<r²>	105.777
(<r²>)^1/2	10.285

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

using model chemistry: B3PW91/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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