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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	-952.954581
Energy at 298.15K
HF Energy	-952.751559
Nuclear repulsion energy	118.893061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3295	3225
2	A₁	636	623
3	A₁	266	260
4	B₁	530i	518i
5	B₂	1183	1158
6	B₂	798	782

Atom	y (Å)	z (Å)
C1	0.000	0.736
H2	0.000	1.815
Cl3	1.556	-0.183
Cl4	-1.556	-0.183

	C1	H2	Cl3	Cl4
C1		1.0792	1.8078	1.8078
H2	1.0792		2.5332	2.5332
Cl3	1.8078	2.5332		3.1130
Cl4	1.8078	2.5332	3.1130

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

using model chemistry: MP4=FULL/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	-952.957554
Energy at 298.15K	-952.958268
HF Energy	-952.753032
Nuclear repulsion energy	118.124388

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.782	0.000
H2	-0.634	1.651	0.000
Cl3	0.016	-0.187	1.557
Cl4	0.016	-0.187	-1.557

	C1	H2	Cl3	Cl4
C1		1.0851	1.8336	1.8336
H2	1.0851		2.4944	2.4944
Cl3	1.8336	2.4944		3.1138
Cl4	1.8336	2.4944	3.1138

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.571		Cl3	C1	Cl4	118.859
Cl4	C1	H2	120.571

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.016		Cl3	C1	Cl4	116.225
Cl4	C1	H2	115.016

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

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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