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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	-953.937986
Energy at 298.15K
HF Energy	-953.937986
Nuclear repulsion energy	120.350851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3216	1.85
2	A₁	653	647	13.89
3	A₁	271	269	0.49
4	B₁	432i	428i	113.65
5	B₂	1147	1137	48.87
6	B₂	791	784	172.27

Atom	y (Å)	z (Å)
C1	0.000	0.727
H2	0.000	1.811
Cl3	1.536	-0.182
Cl4	-1.536	-0.182

	C1	H2	Cl3	Cl4
C1		1.0839	1.7846	1.7846
H2	1.0839		2.5157	2.5157
Cl3	1.7846	2.5157		3.0723
Cl4	1.7846	2.5157	3.0723

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

using model chemistry: PBEPBEultrafine/3-21G

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	-953.940197
Energy at 298.15K	-953.940883
HF Energy	-953.940197
Nuclear repulsion energy	119.526079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3124	1.91
2	A'	700	694	35.89
3	A'	516	512	16.68
4	A'	268	265	0.34
5	A"	1172	1162	28.42
6	A"	732	726	206.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.774	0.000
H2	-0.652	1.638	0.000
Cl3	0.016	-0.185	1.537
Cl4	0.016	-0.185	-1.537

	C1	H2	Cl3	Cl4
C1		1.0921	1.8112	1.8112
H2	1.0921		2.4757	2.4757
Cl3	1.8112	2.4757		3.0740
Cl4	1.8112	2.4757	3.0740

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.595		Cl3	C1	Cl4	118.810
Cl4	C1	H2	120.595

Number	Element	Mulliken
1	C	-0.619
2	H	0.301
3	Cl	0.159
4	Cl	0.159

	x	y	z	Total
	0.000	0.000	1.190	1.190
CHELPG
AIM
ESP

<r²>	107.264
(<r²>)^1/2	10.357

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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