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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	-35.452882
Energy at 298.15K
HF Energy	-35.322584
Nuclear repulsion energy	29.683001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3185	5.01
2	A₁	697	673	14.82
3	A₁	291	281	0.70
4	B₁	556i	538i	117.75
5	B₂	1243	1201	62.99
6	B₂	893	863	134.64

Atom	y (Å)	z (Å)
C1	0.000	0.711
H2	0.000	1.806
Cl3	1.560	-0.179
Cl4	-1.560	-0.179

	C1	H2	Cl3	Cl4
C1		1.0950	1.7956	1.7956
H2	1.0950		2.5242	2.5242
Cl3	1.7956	2.5242		3.1196
Cl4	1.7956	2.5242	3.1196

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

using model chemistry: MP2/CEP-31G

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	-35.455732
Energy at 298.15K	-35.456552
HF Energy	-35.324070
Nuclear repulsion energy	29.579630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3136	16.37
2	A'	736	711	28.70
3	A'	611	590	13.51
4	A'	283	273	0.71
5	A"	1255	1213	52.84
6	A"	838	809	167.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.750	0.000
H2	-0.605	1.658	0.000
Cl3	0.015	-0.181	1.556
Cl4	0.015	-0.181	-1.556

	C1	H2	Cl3	Cl4
C1		1.0995	1.8133	1.8133
H2	1.0995		2.4877	2.4877
Cl3	1.8133	2.4877		3.1114
Cl4	1.8133	2.4877	3.1114

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.697		Cl3	C1	Cl4	120.606
Cl4	C1	H2	119.697

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.106		Cl3	C1	Cl4	118.172
Cl4	C1	H2	115.106

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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