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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	-947.134759
Energy at 298.15K
HF Energy	-947.078096
Nuclear repulsion energy	120.555760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3542	3088	5.29
2	A₁	797	695	22.08
3	A₁	299	260	3.83
4	B₁	632i	551i	27.12
5	B₂	1330	1160	112.18
6	B₂	1053	918	54.68

Atom	y (Å)	z (Å)
C1	0.000	0.701
H2	0.000	1.802
Cl3	1.541	-0.177
Cl4	-1.541	-0.177

	C1	H2	Cl3	Cl4
C1		1.1009	1.7734	1.7734
H2	1.1009		2.5078	2.5078
Cl3	1.7734	2.5078		3.0819
Cl4	1.7734	2.5078	3.0819

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

using model chemistry: MP2/STO-3G

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	-947.139312
Energy at 298.15K	-947.140160
HF Energy	-947.080874
Nuclear repulsion energy	120.577580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3034	1.89
2	A'	826	720	25.30
3	A'	721	628	2.21
4	A'	295	258	3.08
5	A"	1337	1165	71.60
6	A"	1016	885	90.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.751	0.000
H2	-0.670	1.622	0.000
Cl3	0.017	-0.180	1.527
Cl4	0.017	-0.180	-1.527

	C1	H2	Cl3	Cl4
C1		1.1090	1.7891	1.7891
H2	1.1090		2.4603	2.4603
Cl3	1.7891	2.4603		3.0549
Cl4	1.7891	2.4603	3.0549

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.666		Cl3	C1	Cl4	120.667
Cl4	C1	H2	119.666

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	114.137		Cl3	C1	Cl4	117.249
Cl4	C1	H2	114.137

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

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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