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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	-957.792891
Energy at 298.15K
HF Energy	-957.412558
Nuclear repulsion energy	125.748081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3349	3098	0.13
2	A₁	781	723	10.03
3	A₁	327	302	0.32
4	B₁	424i	393i	55.69
5	B₂	1318	1219	57.24
6	B₂	974	901	141.16

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.744
Cl3	1.476	-0.170
Cl4	-1.476	-0.170

	C1	H2	Cl3	Cl4
C1		1.0737	1.6987	1.6987
H2	1.0737		2.4173	2.4173
Cl3	1.6987	2.4173		2.9525
Cl4	1.6987	2.4173	2.9525

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

using model chemistry: CISD/6-311G*

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	-957.793988
Energy at 298.15K	-957.794872
HF Energy	-957.414367
Nuclear repulsion energy	125.608478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3063	2.77
2	A'	789	730	16.05
3	A'	547	507	24.68
4	A'	321	297	0.49
5	A"	1328	1229	49.06
6	A"	943	873	167.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.695	0.000
H2	-0.493	1.646	0.000
Cl3	0.012	-0.171	1.472
Cl4	0.012	-0.171	-1.472

	C1	H2	Cl3	Cl4
C1		1.0770	1.7082	1.7082
H2	1.0770		2.3929	2.3929
Cl3	1.7082	2.3929		2.9441
Cl4	1.7082	2.3929	2.9441

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.654		Cl3	C1	Cl4	120.693
Cl4	C1	H2	119.654

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.610		Cl3	C1	Cl4	119.028
Cl4	C1	H2	116.610

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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