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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	-957.855596
Energy at 298.15K
HF Energy	-957.371435
Nuclear repulsion energy	126.479543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3347	3161	2.09
2	A₁	783	740	9.28
3	A₁	317	300	0.48
4	B₁	452i	427i	39.71
5	B₂	1262	1192	56.46
6	B₂	968	914	140.41

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.747
Cl3	1.465	-0.170
Cl4	-1.465	-0.170

	C1	H2	Cl3	Cl4
C1		1.0751	1.6899	1.6899
H2	1.0751		2.4130	2.4130
Cl3	1.6899	2.4130		2.9303
Cl4	1.6899	2.4130	2.9303

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

using model chemistry: MP2/6-31G(2df,p)

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	-957.856968
Energy at 298.15K	-957.857847
HF Energy	-957.373110
Nuclear repulsion energy	126.208010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3109	1.83
2	A'	794	750	16.26
3	A'	563	532	17.35
4	A'	312	294	0.36
5	A"	1266	1196	45.74
6	A"	929	878	168.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.701	0.000
H2	-0.520	1.640	0.000
Cl3	0.013	-0.172	1.462
Cl4	0.013	-0.172	-1.462

	C1	H2	Cl3	Cl4
C1		1.0799	1.7023	1.7023
H2	1.0799		2.3882	2.3882
Cl3	1.7023	2.3882		2.9231
Cl4	1.7023	2.3882	2.9231

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.889		Cl3	C1	Cl4	120.223
Cl4	C1	H2	119.889

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.480		Cl3	C1	Cl4	118.312
Cl4	C1	H2	116.480

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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