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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	-954.403218
Energy at 298.15K
HF Energy	-954.403218
Nuclear repulsion energy	121.344658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3339	3187	2.80
2	A₁	674	643	15.75
3	A₁	282	269	0.74
4	B₁	411i	393i	105.22
5	B₂	1191	1137	58.35
6	B₂	829	791	156.56

Atom	y (Å)	z (Å)
C1	0.000	0.722
H2	0.000	1.797
Cl3	1.523	-0.180
Cl4	-1.523	-0.180

	C1	H2	Cl3	Cl4
C1		1.0749	1.7703	1.7703
H2	1.0749		2.4958	2.4958
Cl3	1.7703	2.4958		3.0464
Cl4	1.7703	2.4958	3.0464

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

using model chemistry: mPW1PW91/3-21G

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	-954.404762
Energy at 298.15K	-954.405484
HF Energy	-954.404762
Nuclear repulsion energy	120.789480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3126	2.13
2	A'	702	670	33.24
3	A'	509	486	24.61
4	A'	280	267	0.63
5	A"	1220	1164	39.15
6	A"	784	748	187.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.757	0.000
H2	-0.578	1.661	0.000
Cl3	0.014	-0.182	1.523
Cl4	0.014	-0.182	-1.523

	C1	H2	Cl3	Cl4
C1		1.0805	1.7893	1.7893
H2	1.0805		2.4631	2.4631
Cl3	1.7893	2.4631		3.0457
Cl4	1.7893	2.4631	3.0457

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.636		Cl3	C1	Cl4	118.727
Cl4	C1	H2	120.636

Number	Element	Mulliken
1	C	-0.632
2	H	0.320
3	Cl	0.156
4	Cl	0.156

	x	y	z	Total
	0.000	0.000	1.325	1.325
CHELPG
AIM
ESP

<r²>	105.879
(<r²>)^1/2	10.290

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

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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