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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	-958.763152
Energy at 298.15K
HF Energy	-958.598390
Nuclear repulsion energy	125.405982

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	50.30
6	B₂	925	925	170.85

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		2.9618
Cl4	1.7030	2.4220	2.9618

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

using model chemistry: B2PLYP=FULL/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	-958.764120
Energy at 298.15K	-958.764945
HF Energy	-958.599459
Nuclear repulsion energy	125.198583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3254	2.96
2	A'	766	766	15.30
3	A'	511	511	30.18
4	A'	312	312	0.47
5	A"	1288	1288	42.26
6	A"	890	890	199.85

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		2.9554
Cl4	1.7134	2.3981	2.9554

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.589		Cl3	C1	Cl4	120.822
Cl4	C1	H2	119.589

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.532		Cl3	C1	Cl4	119.183
Cl4	C1	H2	116.532

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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