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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	-958.103722
Energy at 298.15K
HF Energy	-957.449213
Nuclear repulsion energy	126.585006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3380	3380	1.30
2	A₁	774	774	6.80
3	A₁	315	315	0.42
4	B₁	367i	367i	34.38
5	B₂	1263	1263	55.53
6	B₂	963	963	122.84

Atom	y (Å)	z (Å)
C1	0.000	0.669
H2	0.000	1.732
Cl3	1.466	-0.169
Cl4	-1.466	-0.169

	C1	H2	Cl3	Cl4
C1		1.0634	1.6884	1.6884
H2	1.0634		2.4009	2.4009
Cl3	1.6884	2.4009		2.9315
Cl4	1.6884	2.4009	2.9315

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

using model chemistry: MP3=FULL/aug-cc-pVTZ

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	-958.104406
Energy at 298.15K	-958.105226
HF Energy	-957.450776
Nuclear repulsion energy	126.397706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3341	0.70
2	A'	780	780	11.02
3	A'	481	481	20.36
4	A'	308	308	0.62
5	A"	1272	1272	46.49
6	A"	935	935	141.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.690	0.000
H2	-0.448	1.653	0.000
Cl3	0.011	-0.170	1.463
Cl4	0.011	-0.170	-1.463

	C1	H2	Cl3	Cl4
C1		1.0666	1.6974	1.6974
H2	1.0666		2.3825	2.3825
Cl3	1.6974	2.3825		2.9258
Cl4	1.6974	2.3825	2.9258

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.760		Cl3	C1	Cl4	120.479
Cl4	C1	H2	119.760

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.245		Cl3	C1	Cl4	119.052
Cl4	C1	H2	117.245

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

using model chemistry: MP3=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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