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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	-957.408909
Energy at 298.15K
HF Energy	-957.408909
Nuclear repulsion energy	125.545891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3442	3141	0.00
2	A₁	790	721	13.03
3	A₁	330	301	0.57
4	B₁	622i	568i	46.32
5	B₂	1353	1235	70.22
6	B₂	989	902	138.31

Atom	y (Å)	z (Å)
C1	0.000	0.677
H2	0.000	1.742
Cl3	1.478	-0.171
Cl4	-1.478	-0.171

	C1	H2	Cl3	Cl4
C1		1.0652	1.7035	1.7035
H2	1.0652		2.4172	2.4172
Cl3	1.7035	2.4172		2.9551
Cl4	1.7035	2.4172	2.9551

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

using model chemistry: ROHF/6-311G**

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	-957.412036
Energy at 298.15K	-957.413023
HF Energy	-957.412036
Nuclear repulsion energy	125.274431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3086	3.74
2	A'	817	746	21.98
3	A'	694	634	9.80
4	A'	325	297	0.42
5	A"	1364	1245	58.22
6	A"	941	859	182.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.713	0.000
H2	-0.578	1.605	0.000
Cl3	0.014	-0.173	1.472
Cl4	0.014	-0.173	-1.472

	C1	H2	Cl3	Cl4
C1		1.0705	1.7183	1.7183
H2	1.0705		2.3830	2.3830
Cl3	1.7183	2.3830		2.9447
Cl4	1.7183	2.3830	2.9447

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.848		Cl3	C1	Cl4	120.304
Cl4	C1	H2	119.848

Number	Element	Mulliken
1	C	-0.178
2	H	0.205
3	Cl	-0.014
4	Cl	-0.014

	x	y	z	Total
	0.000	0.000	1.288	1.288
CHELPG
AIM
ESP

<r²>	100.679
(<r²>)^1/2	10.034

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

using model chemistry: ROHF/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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