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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	-959.046650
Energy at 298.15K
HF Energy	-959.046650
Nuclear repulsion energy	125.568442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3286	0.20
2	A₁	763	763	9.38
3	A₁	318	318	0.20
4	B₁	374i	374i	64.04
5	B₂	1260	1260	50.60
6	B₂	932	932	172.29

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.748
Cl3	1.478	-0.170
Cl4	-1.478	-0.170

	C1	H2	Cl3	Cl4
C1		1.0774	1.7008	1.7008
H2	1.0774		2.4218	2.4218
Cl3	1.7008	2.4218		2.9569
Cl4	1.7008	2.4218	2.9569

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

using model chemistry: wB97X-D/6-311G*

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	-959.047413
Energy at 298.15K	-959.048230
HF Energy	-959.047413
Nuclear repulsion energy	125.408298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3253	2.85
2	A'	770	770	15.69
3	A'	498	498	33.14
4	A'	312	312	0.68
5	A"	1271	1271	43.50
6	A"	902	902	198.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.694	0.000
H2	-0.477	1.658	0.000
Cl3	0.012	-0.171	1.475
Cl4	0.012	-0.171	-1.475

	C1	H2	Cl3	Cl4
C1		1.0804	1.7101	1.7101
H2	1.0804		2.3998	2.3998
Cl3	1.7101	2.3998		2.9498
Cl4	1.7101	2.3998	2.9498

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.627		Cl3	C1	Cl4	120.746
Cl4	C1	H2	119.627

Number	Element	Mulliken
1	C	-0.398
2	H	0.312
3	Cl	0.043
4	Cl	0.043

	x	y	z	Total
	0.000	0.000	1.018	1.018
CHELPG
AIM
ESP

<r²>	100.428
(<r²>)^1/2	10.021

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

using model chemistry: wB97X-D/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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