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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	-958.645855
Energy at 298.15K
HF Energy	-958.645855
Nuclear repulsion energy	124.648257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3160	0.03
2	A₁	733	725	8.33
3	A₁	303	300	0.15
4	B₁	336i	333i	62.62
5	B₂	1202	1188	41.56
6	B₂	885	875	176.77

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.757
Cl3	1.491	-0.170
Cl4	-1.491	-0.170

	C1	H2	Cl3	Cl4
C1		1.0844	1.7124	1.7124
H2	1.0844		2.4364	2.4364
Cl3	1.7124	2.4364		2.9814
Cl4	1.7124	2.4364	2.9814

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

using model chemistry: PBEPBE/TZVP

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	-958.646545
Energy at 298.15K	-958.647276
HF Energy	-958.646545
Nuclear repulsion energy	124.454555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3120	1.41
2	A'	738	730	13.78
3	A'	445	440	31.87
4	A'	297	293	0.84
5	A"	1204	1191	35.02
6	A"	852	842	199.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.480	1.666	0.000
Cl3	0.012	-0.172	1.488
Cl4	0.012	-0.172	-1.488

	C1	H2	Cl3	Cl4
C1		1.0877	1.7222	1.7222
H2	1.0877		2.4151	2.4151
Cl3	1.7222	2.4151		2.9752
Cl4	1.7222	2.4151	2.9752

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.480		Cl3	C1	Cl4	121.040
Cl4	C1	H2	119.480

Number	Element	Mulliken
1	C	-0.245
2	H	0.213
3	Cl	0.016
4	Cl	0.016

	x	y	z	Total
	0.000	0.000	0.825	0.825
CHELPG
AIM
ESP

<r²>	101.473
(<r²>)^1/2	10.073

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

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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