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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	-958.750214
Energy at 298.15K
HF Energy	-958.750214
Nuclear repulsion energy	126.442383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3146	0.20
2	A₁	770	740	8.23
3	A₁	312	300	0.38
4	B₁	321i	308i	40.28
5	B₂	1233	1184	49.24
6	B₂	944	907	144.83

Atom	y (Å)	z (Å)
C1	0.000	0.667
H2	0.000	1.744
Cl3	1.467	-0.169
Cl4	-1.467	-0.169

	C1	H2	Cl3	Cl4
C1		1.0763	1.6889	1.6889
H2	1.0763		2.4106	2.4106
Cl3	1.6889	2.4106		2.9347
Cl4	1.6889	2.4106	2.9347

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

using model chemistry: PBE1PBE/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	-958.750697
Energy at 298.15K	-958.751461
HF Energy	-958.750697
Nuclear repulsion energy	126.317808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3115	0.72
2	A'	774	744	11.95
3	A'	432	415	26.04
4	A'	304	292	1.26
5	A"	1236	1188	41.27
6	A"	919	883	163.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.686	0.000
H2	-0.431	1.671	0.000
Cl3	0.011	-0.170	1.464
Cl4	0.011	-0.170	-1.464

	C1	H2	Cl3	Cl4
C1		1.0790	1.6964	1.6964
H2	1.0790		2.3935	2.3935
Cl3	1.6964	2.3935		2.9284
Cl4	1.6964	2.3935	2.9284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.680		Cl3	C1	Cl4	120.639
Cl4	C1	H2	119.680

Number	Element	Mulliken
1	C	-0.098
2	H	0.157
3	Cl	-0.029
4	Cl	-0.029

	x	y	z	Total
	0.000	0.000	0.906	0.906
CHELPG
AIM
ESP

<r²>	98.890
(<r²>)^1/2	9.944

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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