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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	-958.673583
Energy at 298.15K
HF Energy	-958.673583
Nuclear repulsion energy	125.427976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3165	0.04
2	A₁	738	733	6.74
3	A₁	301	299	0.25
4	B₁	321i	319i	42.60
5	B₂	1184	1176	42.03
6	B₂	893	886	152.14

Atom	y (Å)	z (Å)
C1	0.000	0.670
H2	0.000	1.754
Cl3	1.480	-0.170
Cl4	-1.480	-0.170

	C1	H2	Cl3	Cl4
C1		1.0833	1.7021	1.7021
H2	1.0833		2.4272	2.4272
Cl3	1.7021	2.4272		2.9603
Cl4	1.7021	2.4272	2.9603

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

using model chemistry: PBEPBEultrafine/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	-958.674144
Energy at 298.15K	-958.674865
HF Energy	-958.674144
Nuclear repulsion energy	125.255756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3126	0.96
2	A'	744	739	11.07
3	A'	430	427	26.68
4	A'	294	292	0.90
5	A"	1188	1180	33.85
6	A"	864	858	172.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.692	0.000
H2	-0.463	1.670	0.000
Cl3	0.012	-0.171	1.477
Cl4	0.012	-0.171	-1.477

	C1	H2	Cl3	Cl4
C1		1.0865	1.7110	1.7110
H2	1.0865		2.4075	2.4075
Cl3	1.7110	2.4075		2.9542
Cl4	1.7110	2.4075	2.9542

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.584		Cl3	C1	Cl4	120.831
Cl4	C1	H2	119.584

Number	Element	Mulliken
1	C	-0.115
2	H	0.144
3	Cl	-0.014
4	Cl	-0.014

	x	y	z	Total
	0.000	0.000	0.815	0.815
CHELPG
AIM
ESP

<r²>	100.282
(<r²>)^1/2	10.014

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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