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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	-958.044511
Energy at 298.15K
HF Energy	-957.449292
Nuclear repulsion energy	125.711822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3265	3157
2	A₁	753	728
3	A₁	307	297
4	B₁	412i	398i
5	B₂	1231	1190
6	B₂	928	897

Atom	y (Å)	z (Å)
C1	0.000	0.677
H2	0.000	1.753
Cl3	1.474	-0.171
Cl4	-1.474	-0.171

	C1	H2	Cl3	Cl4
C1		1.0760	1.7009	1.7009
H2	1.0760		2.4240	2.4240
Cl3	1.7009	2.4240		2.9487
Cl4	1.7009	2.4240	2.9487

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

using model chemistry: QCISD(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	-958.045614
Energy at 298.15K	-958.046441
HF Energy	-957.450929
Nuclear repulsion energy	125.549907

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.704	0.000
H2	-0.504	1.652	0.000
Cl3	0.013	-0.173	1.470
Cl4	0.013	-0.173	-1.470

	C1	H2	Cl3	Cl4
C1		1.0795	1.7113	1.7113
H2	1.0795		2.3991	2.3991
Cl3	1.7113	2.3991		2.9394
Cl4	1.7113	2.3991	2.9394

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.912		Cl3	C1	Cl4	120.176
Cl4	C1	H2	119.912

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.729		Cl3	C1	Cl4	118.371
Cl4	C1	H2	116.729

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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