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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	-958.109590
Energy at 298.15K
HF Energy	-957.447864
Nuclear repulsion energy	126.149292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3311	3188
2	A₁	766	738
3	A₁	313	301
4	B₁	371i	357i
5	B₂	1260	1213
6	B₂	947	912

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.740
Cl3	1.471	-0.170
Cl4	-1.471	-0.170

	C1	H2	Cl3	Cl4
C1		1.0685	1.6940	1.6940
H2	1.0685		2.4100	2.4100
Cl3	1.6940	2.4100		2.9414
Cl4	1.6940	2.4100	2.9414

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

using model chemistry: MP4=FULL/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	-958.110336
Energy at 298.15K	-958.111148
HF Energy	-957.449406
Nuclear repulsion energy	125.937925

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.693	0.000
H2	-0.456	1.658	0.000
Cl3	0.011	-0.171	1.468
Cl4	0.011	-0.171	-1.468

	C1	H2	Cl3	Cl4
C1		1.0724	1.7035	1.7035
H2	1.0724		2.3916	2.3916
Cl3	1.7035	2.3916		2.9363
Cl4	1.7035	2.3916	2.9363

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.755		Cl3	C1	Cl4	120.490
Cl4	C1	H2	119.755

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.161		Cl3	C1	Cl4	119.048
Cl4	C1	H2	117.161

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

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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