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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	-958.763150
Energy at 298.15K
HF Energy	-958.598388
Nuclear repulsion energy	125.400899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3292	0.15
2	A₁	757	757	8.56
3	A₁	319	319	0.17
4	B₁	392i	392i	62.27
5	B₂	1279	1279	50.32
6	B₂	925	925	170.87

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.747
Cl3	1.481	-0.170
Cl4	-1.481	-0.170

	C1	H2	Cl3	Cl4
C1		1.0756	1.7030	1.7030
H2	1.0756		2.4220	2.4220
Cl3	1.7030	2.4220		2.9620
Cl4	1.7030	2.4220	2.9620

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

using model chemistry: B2PLYP=FULLultrafine/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	-958.764117
Energy at 298.15K
HF Energy	-958.599455
Nuclear repulsion energy	125.193243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3253	2.96
2	A'	766	766	15.30
3	A'	512	512	30.16
4	A'	313	313	0.48
5	A"	1288	1288	42.31
6	A"	891	891	199.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.495	1.648	0.000
Cl3	0.012	-0.171	1.478
Cl4	0.012	-0.171	-1.478

	C1	H2	Cl3	Cl4
C1		1.0788	1.7134	1.7134
H2	1.0788		2.3981	2.3981
Cl3	1.7134	2.3981		2.9555
Cl4	1.7134	2.3981	2.9555

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.586		Cl3	C1	Cl4	120.828
Cl4	C1	H2	119.586

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.528		Cl3	C1	Cl4	119.188
Cl4	C1	H2	116.528

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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