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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	-958.645852
Energy at 298.15K
HF Energy	-958.645852
Nuclear repulsion energy	124.638890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3158	0.03
2	A₁	733	725	8.33
3	A₁	304	300	0.15
4	B₁	336i	332i	62.58
5	B₂	1202	1189	41.64
6	B₂	886	876	176.88

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	1.7125	1.7125
H2	1.0844		2.4365	2.4365
Cl3	1.7125	2.4365		2.9817
Cl4	1.7125	2.4365	2.9817

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

using model chemistry: PBEPBEultrafine/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	-958.646542
Energy at 298.15K	-958.647277
HF Energy	-958.646542
Nuclear repulsion energy	124.447979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3118	1.44
2	A'	739	730	13.86
3	A'	449	444	31.62
4	A'	297	293	0.80
5	A"	1205	1191	35.12
6	A"	853	844	199.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.483	1.665	0.000
Cl3	0.012	-0.172	1.488
Cl4	0.012	-0.172	-1.488

	C1	H2	Cl3	Cl4
C1		1.0877	1.7224	1.7224
H2	1.0877		2.4149	2.4149
Cl3	1.7224	2.4149		2.9752
Cl4	1.7224	2.4149	2.9752

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.477		Cl3	C1	Cl4	121.046
Cl4	C1	H2	119.477

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>	101.488
(<r²>)^1/2	10.074

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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