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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	-957.871620
Energy at 298.15K
HF Energy	-957.408923
Nuclear repulsion energy	124.385449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3265	3142
2	A₁	745	717
3	A₁	306	295
4	B₁	460i	443i
5	B₂	1221	1176
6	B₂	921	886

Atom	y (Å)	z (Å)
C1	0.000	0.685
H2	0.000	1.774
Cl3	1.490	-0.173
Cl4	-1.490	-0.173

	C1	H2	Cl3	Cl4
C1		1.0891	1.7191	1.7191
H2	1.0891		2.4516	2.4516
Cl3	1.7191	2.4516		2.9794
Cl4	1.7191	2.4516	2.9794

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

using model chemistry: CCSD(T)/aug-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	-957.873350
Energy at 298.15K	-957.874196
HF Energy	-957.411076
Nuclear repulsion energy	124.163433

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.718	0.000
H2	-0.566	1.645	0.000
Cl3	0.014	-0.175	1.484
Cl4	0.014	-0.175	-1.484

	C1	H2	Cl3	Cl4
C1		1.0941	1.7323	1.7323
H2	1.0941		2.4196	2.4196
Cl3	1.7323	2.4196		2.9689
Cl4	1.7323	2.4196	2.9689

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.940		Cl3	C1	Cl4	120.121
Cl4	C1	H2	119.940

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.913		Cl3	C1	Cl4	117.942
Cl4	C1	H2	115.913

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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