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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	-958.718177
Energy at 298.15K
HF Energy	-958.584768
Nuclear repulsion energy	124.970697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3153	0.24
2	A₁	757	725	10.52
3	A₁	310	297	0.39
4	B₁	421i	404i	49.97
5	B₂	1228	1177	54.25
6	B₂	930	891	151.37

Atom	y (Å)	z (Å)
C1	0.000	0.676
H2	0.000	1.762
Cl3	1.485	-0.171
Cl4	-1.485	-0.171

	C1	H2	Cl3	Cl4
C1		1.0863	1.7092	1.7092
H2	1.0863		2.4376	2.4376
Cl3	1.7092	2.4376		2.9691
Cl4	1.7092	2.4376	2.9691

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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	-958.719446
Energy at 298.15K	-958.720280
HF Energy	-958.586042
Nuclear repulsion energy	124.774647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3107	1.89
2	A'	764	733	17.10
3	A'	536	514	21.51
4	A'	305	292	0.39
5	A"	1232	1181	42.40
6	A"	892	855	181.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.704	0.000
H2	-0.528	1.651	0.000
Cl3	0.013	-0.173	1.480
Cl4	0.013	-0.173	-1.480

	C1	H2	Cl3	Cl4
C1		1.0904	1.7206	1.7206
H2	1.0904		2.4105	2.4105
Cl3	1.7206	2.4105		2.9604
Cl4	1.7206	2.4105	2.9604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.707		Cl3	C1	Cl4	120.587
Cl4	C1	H2	119.707

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.278		Cl3	C1	Cl4	118.690
Cl4	C1	H2	116.278

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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