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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	-953.937976
Energy at 298.15K
HF Energy	-953.937976
Nuclear repulsion energy	120.342472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3218	1.86
2	A₁	653	647	13.90
3	A₁	272	269	0.49
4	B₁	431i	427i	113.70
5	B₂	1148	1138	48.85
6	B₂	792	784	172.22

Atom	y (Å)	z (Å)
C1	0.000	0.727
H2	0.000	1.811
Cl3	1.536	-0.181
Cl4	-1.536	-0.181

	C1	H2	Cl3	Cl4
C1		1.0839	1.7847	1.7847
H2	1.0839		2.5156	2.5156
Cl3	1.7847	2.5156		3.0726
Cl4	1.7847	2.5156	3.0726

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

using model chemistry: PBEPBE/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	-953.940182
Energy at 298.15K	-953.940871
HF Energy	-953.940182
Nuclear repulsion energy	119.540807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3127	1.90
2	A'	701	694	35.79
3	A'	517	513	17.06
4	A'	268	265	0.34
5	A"	1175	1164	28.69
6	A"	734	727	206.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.773	0.000
H2	-0.649	1.639	0.000
Cl3	0.016	-0.185	1.537
Cl4	0.016	-0.185	-1.537

	C1	H2	Cl3	Cl4
C1		1.0920	1.8109	1.8109
H2	1.0920		2.4761	2.4761
Cl3	1.8109	2.4761		3.0737
Cl4	1.8109	2.4761	3.0737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.588		Cl3	C1	Cl4	118.824
Cl4	C1	H2	120.588

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>	107.281
(<r²>)^1/2	10.358

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

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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