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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	-957.835050
Energy at 298.15K
HF Energy	-957.402177
Nuclear repulsion energy	124.468414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3272	3118
2	A₁	751	716
3	A₁	307	293
4	B₁	443i	423i
5	B₂	1233	1175
6	B₂	935	891

Atom	y (Å)	z (Å)
C1	0.000	0.680
H2	0.000	1.772
Cl3	1.490	-0.172
Cl4	-1.490	-0.172

	C1	H2	Cl3	Cl4
C1		1.0915	1.7166	1.7166
H2	1.0915		2.4494	2.4494
Cl3	1.7166	2.4494		2.9798
Cl4	1.7166	2.4494	2.9798

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

using model chemistry: QCISD(T)/cc-pVDZ

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	-957.836502
Energy at 298.15K	-957.837347
HF Energy	-957.404168
Nuclear repulsion energy	124.305361

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.710	0.000
H2	-0.540	1.655	0.000
Cl3	0.014	-0.174	1.485
Cl4	0.014	-0.174	-1.485

	C1	H2	Cl3	Cl4
C1		1.0957	1.7279	1.7279
H2	1.0957		2.4202	2.4202
Cl3	1.7279	2.4202		2.9697
Cl4	1.7279	2.4202	2.9697

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.781		Cl3	C1	Cl4	120.439
Cl4	C1	H2	119.781

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.189		Cl3	C1	Cl4	118.483
Cl4	C1	H2	116.189

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

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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