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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	-957.887188
Energy at 298.15K
HF Energy	-957.408977
Nuclear repulsion energy	124.503614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3270	3176
2	A₁	745	723
3	A₁	306	297
4	B₁	449i	436i
5	B₂	1221	1185
6	B₂	922	896

Atom	y (Å)	z (Å)
C1	0.000	0.684
H2	0.000	1.772
Cl3	1.489	-0.173
Cl4	-1.489	-0.173

	C1	H2	Cl3	Cl4
C1		1.0881	1.7173	1.7173
H2	1.0881		2.4488	2.4488
Cl3	1.7173	2.4488		2.9770
Cl4	1.7173	2.4488	2.9770

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

using model chemistry: CCSD(T)=FULL/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	-957.888821
Energy at 298.15K	-957.889661
HF Energy	-957.411135
Nuclear repulsion energy	124.290789

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.717	0.000
H2	-0.562	1.646	0.000
Cl3	0.014	-0.175	1.483
Cl4	0.014	-0.175	-1.483

	C1	H2	Cl3	Cl4
C1		1.0930	1.7304	1.7304
H2	1.0930		2.4177	2.4177
Cl3	1.7304	2.4177		2.9662
Cl4	1.7304	2.4177	2.9662

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.914		Cl3	C1	Cl4	120.172
Cl4	C1	H2	119.914

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.972		Cl3	C1	Cl4	117.986
Cl4	C1	H2	115.972

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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