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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	-958.044047
Energy at 298.15K
HF Energy	-957.449295
Nuclear repulsion energy	125.737407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3267	3168
2	A₁	754	732
3	A₁	307	298
4	B₁	409i	397i
5	B₂	1232	1195
6	B₂	930	902

Atom	y (Å)	z (Å)
C1	0.000	0.676
H2	0.000	1.752
Cl3	1.474	-0.171
Cl4	-1.474	-0.171

	C1	H2	Cl3	Cl4
C1		1.0758	1.7003	1.7003
H2	1.0758		2.4231	2.4231
Cl3	1.7003	2.4231		2.9486
Cl4	1.7003	2.4231	2.9486

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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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	-958.045125
Energy at 298.15K	-958.045953
HF Energy	-957.450928
Nuclear repulsion energy	125.591899

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.703	0.000
H2	-0.499	1.653	0.000
Cl3	0.012	-0.173	1.469
Cl4	0.012	-0.173	-1.469

	C1	H2	Cl3	Cl4
C1		1.0792	1.7105	1.7105
H2	1.0792		2.3989	2.3989
Cl3	1.7105	2.3989		2.9389
Cl4	1.7105	2.3989	2.9389

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.883		Cl3	C1	Cl4	120.234
Cl4	C1	H2	119.883

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.790		Cl3	C1	Cl4	118.428
Cl4	C1	H2	116.790

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

using model chemistry: CCSD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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