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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	-957.817828
Energy at 298.15K
HF Energy	-957.411372
Nuclear repulsion energy	125.602630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3337	3337
2	A₁	773	773
3	A₁	320	320
4	B₁	412i	412i
5	B₂	1301	1301
6	B₂	946	946

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.745
Cl3	1.478	-0.170
Cl4	-1.478	-0.170

	C1	H2	Cl3	Cl4
C1		1.0732	1.7009	1.7009
H2	1.0732		2.4189	2.4189
Cl3	1.7009	2.4189		2.9562
Cl4	1.7009	2.4189	2.9562

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

using model chemistry: ROMP2/TZVP

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	-957.818977
Energy at 298.15K	-957.819849
HF Energy	-957.414467
Nuclear repulsion energy	125.421643

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.698	0.000
H2	-0.506	1.642	0.000
Cl3	0.013	-0.171	1.474
Cl4	0.013	-0.171	-1.474

	C1	H2	Cl3	Cl4
C1		1.0773	1.7113	1.7113
H2	1.0773		2.3940	2.3940
Cl3	1.7113	2.3940		2.9480
Cl4	1.7113	2.3940	2.9480

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.656		Cl3	C1	Cl4	120.688
Cl4	C1	H2	119.656

Number	Element	Mulliken
1	C	-0.064
2	H	0.185
3	Cl	-0.060
4	Cl	-0.060

<r²>	100.375
(<r²>)^1/2	10.019

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.445		Cl3	C1	Cl4	118.927
Cl4	C1	H2	116.445

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

using model chemistry: ROMP2/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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