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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	-958.677329
Energy at 298.15K
HF Energy	-958.543349
Nuclear repulsion energy	125.413273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3157	0.38
2	A₁	763	726	8.58
3	A₁	317	302	0.31
4	B₁	380i	362i	57.02
5	B₂	1279	1216	56.42
6	B₂	936	890	163.62

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		1.0760	1.7028	1.7028
H2	1.0760		2.4220	2.4220
Cl3	1.7028	2.4220		2.9617
Cl4	1.7028	2.4220	2.9617

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

using model chemistry: B2PLYP=FULL/6-31+G**

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	-958.678157
Energy at 298.15K	-958.678974
HF Energy	-958.544184
Nuclear repulsion energy	125.241411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3118	1.04
2	A'	770	732	14.20
3	A'	498	473	26.86
4	A'	311	296	0.55
5	A"	1284	1221	48.43
6	A"	904	859	189.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.694	0.000
H2	-0.476	1.657	0.000
Cl3	0.012	-0.171	1.478
Cl4	0.012	-0.171	-1.478

	C1	H2	Cl3	Cl4
C1		1.0793	1.7121	1.7121
H2	1.0793		2.4005	2.4005
Cl3	1.7121	2.4005		2.9550
Cl4	1.7121	2.4005	2.9550

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.581		Cl3	C1	Cl4	120.837
Cl4	C1	H2	119.581

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.794		Cl3	C1	Cl4	119.301
Cl4	C1	H2	116.794

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

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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