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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	-959.134590
Energy at 298.15K
HF Energy	-959.134590
Nuclear repulsion energy	125.643160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3136	0.48
2	A₁	745	719	6.87
3	A₁	304	293	0.35
4	B₁	385i	372i	34.41
5	B₂	1219	1177	49.50
6	B₂	907	875	147.77

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.749
Cl3	1.477	-0.170
Cl4	-1.477	-0.170

	C1	H2	Cl3	Cl4
C1		1.0766	1.7002	1.7002
H2	1.0766		2.4213	2.4213
Cl3	1.7002	2.4213		2.9541
Cl4	1.7002	2.4213	2.9541

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-959.135519
Energy at 298.15K	-959.136310
HF Energy	-959.135519
Nuclear repulsion energy	125.449436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3095	0.62
2	A'	754	728	12.44
3	A'	497	480	19.78
4	A'	298	287	0.42
5	A"	1226	1183	38.81
6	A"	871	841	174.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.698	0.000
H2	-0.497	1.650	0.000
Cl3	0.012	-0.172	1.473
Cl4	0.012	-0.172	-1.473

	C1	H2	Cl3	Cl4
C1		1.0800	1.7108	1.7108
H2	1.0800		2.3978	2.3978
Cl3	1.7108	2.3978		2.9464
Cl4	1.7108	2.3978	2.9464

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.686		Cl3	C1	Cl4	120.628
Cl4	C1	H2	119.686

Number	Element	Mulliken
1	C	-0.153
2	H	0.288
3	Cl	-0.068
4	Cl	-0.068

	x	y	z	Total
	0.000	0.000	0.928	0.928
CHELPG
AIM
ESP

<r²>	100.053
(<r²>)^1/2	10.003

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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