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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	-947.135238
Energy at 298.15K
HF Energy	-947.078103
Nuclear repulsion energy	120.568308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3542	3149	5.26
2	A₁	798	709	22.08
3	A₁	299	265	3.83
4	B₁	631i	561i	27.09
5	B₂	1330	1183	112.22
6	B₂	1054	937	54.76

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		1.1008	1.7732	1.7732
H2	1.1008		2.5076	2.5076
Cl3	1.7732	2.5076		3.0816
Cl4	1.7732	2.5076	3.0816

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

using model chemistry: MP2=FULL/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	-947.139780
Energy at 298.15K	-947.140627
HF Energy	-947.080885
Nuclear repulsion energy	120.589640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3093	1.88
2	A'	826	734	25.32
3	A'	720	640	2.19
4	A'	296	263	3.08
5	A"	1337	1188	71.67
6	A"	1016	903	90.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.751	0.000
H2	-0.669	1.622	0.000
Cl3	0.017	-0.180	1.527
Cl4	0.017	-0.180	-1.527

	C1	H2	Cl3	Cl4
C1		1.1089	1.7888	1.7888
H2	1.1089		2.4601	2.4601
Cl3	1.7888	2.4601		3.0547
Cl4	1.7888	2.4601	3.0547

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.663		Cl3	C1	Cl4	120.674
Cl4	C1	H2	119.663

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	114.141		Cl3	C1	Cl4	117.259
Cl4	C1	H2	114.141

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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