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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	-958.672194
Energy at 298.15K
HF Energy	-958.540182
Nuclear repulsion energy	125.434292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3325	0.06
2	A₁	766	766	10.40
3	A₁	318	318	0.46
4	B₁	387i	387i	55.47
5	B₂	1282	1282	58.60
6	B₂	940	940	154.38

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.746
Cl3	1.481	-0.170
Cl4	-1.481	-0.170

	C1	H2	Cl3	Cl4
C1		1.0755	1.7025	1.7025
H2	1.0755		2.4213	2.4213
Cl3	1.7025	2.4213		2.9613
Cl4	1.7025	2.4213	2.9613

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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	-958.673072
Energy at 298.15K
HF Energy	-958.541065
Nuclear repulsion energy	125.248575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3282	2.01
2	A'	773	773	16.59
3	A'	505	505	26.50
4	A'	312	312	0.60
5	A"	1286	1286	49.17
6	A"	908	908	180.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.695	0.000
H2	-0.483	1.654	0.000
Cl3	0.012	-0.171	1.477
Cl4	0.012	-0.171	-1.477

	C1	H2	Cl3	Cl4
C1		1.0790	1.7123	1.7123
H2	1.0790		2.3994	2.3994
Cl3	1.7123	2.3994		2.9544
Cl4	1.7123	2.3994	2.9544

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.579		Cl3	C1	Cl4	120.842
Cl4	C1	H2	119.579

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.711		Cl3	C1	Cl4	119.238
Cl4	C1	H2	116.711

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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