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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	-957.834644
Energy at 298.15K
HF Energy	-957.402187
Nuclear repulsion energy	124.506314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3273	3203
2	A₁	752	736
3	A₁	308	301
4	B₁	441i	432i
5	B₂	1234	1208
6	B₂	936	917

Atom	y (Å)	z (Å)
C1	0.000	0.680
H2	0.000	1.772
Cl3	1.489	-0.172
Cl4	-1.489	-0.172

	C1	H2	Cl3	Cl4
C1		1.0914	1.7161	1.7161
H2	1.0914		2.4488	2.4488
Cl3	1.7161	2.4488		2.9789
Cl4	1.7161	2.4488	2.9789

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

using model chemistry: CCSD(T)/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	-957.836068
Energy at 298.15K	-957.836914
HF Energy	-957.404178
Nuclear repulsion energy	124.349869

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.709	0.000
H2	-0.538	1.656	0.000
Cl3	0.013	-0.174	1.484
Cl4	0.013	-0.174	-1.484

	C1	H2	Cl3	Cl4
C1		1.0956	1.7272	1.7272
H2	1.0956		2.4199	2.4199
Cl3	1.7272	2.4199		2.9688
Cl4	1.7272	2.4199	2.9688

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.778		Cl3	C1	Cl4	120.443
Cl4	C1	H2	119.778

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.224		Cl3	C1	Cl4	118.505
Cl4	C1	H2	116.224

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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