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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	-958.534782
Energy at 298.15K
HF Energy	-958.477326
Nuclear repulsion energy	120.768668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3350	3350	0.62
2	A₁	685	685	13.54
3	A₁	290	290	0.75
4	B₁	427i	427i	88.55
5	B₂	1241	1241	61.20
6	B₂	855	855	149.45

Atom	y (Å)	z (Å)
C1	0.000	0.706
H2	0.000	1.781
Cl3	1.538	-0.177
Cl4	-1.538	-0.177

	C1	H2	Cl3	Cl4
C1		1.0755	1.7733	1.7733
H2	1.0755		2.4898	2.4898
Cl3	1.7733	2.4898		3.0763
Cl4	1.7733	2.4898	3.0763

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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	-958.536136
Energy at 298.15K
HF Energy	-958.478325
Nuclear repulsion energy	120.368564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3296	1.24
2	A'	709	709	27.01
3	A'	522	522	23.87
4	A'	285	285	0.67
5	A"	1253	1253	46.02
6	A"	810	810	180.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.737	0.000
H2	-0.535	1.667	0.000
Cl3	0.013	-0.179	1.536
Cl4	0.013	-0.179	-1.536

	C1	H2	Cl3	Cl4
C1		1.0800	1.7886	1.7886
H2	1.0800		2.4635	2.4635
Cl3	1.7886	2.4635		3.0728
Cl4	1.7886	2.4635	3.0728

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.842		Cl3	C1	Cl4	120.316
Cl4	C1	H2	119.842

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.165		Cl3	C1	Cl4	118.406
Cl4	C1	H2	116.165

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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