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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	-952.942881
Energy at 298.15K
HF Energy	-952.751809
Nuclear repulsion energy	119.316639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3337	3337	1.41
2	A₁	645	645	14.46
3	A₁	270	270	0.92
4	B₁	517i	517i	82.34
5	B₂	1200	1200	73.78
6	B₂	815	815	111.50

Atom	y (Å)	z (Å)
C1	0.000	0.733
H2	0.000	1.809
Cl3	1.551	-0.183
Cl4	-1.551	-0.183

	C1	H2	Cl3	Cl4
C1		1.0759	1.8010	1.8010
H2	1.0759		2.5240	2.5240
Cl3	1.8010	2.5240		3.1022
Cl4	1.8010	2.5240	3.1022

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

using model chemistry: MP3=FULL/3-21G

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	-952.945417
Energy at 298.15K	-952.946149
HF Energy	-952.753494
Nuclear repulsion energy	118.677198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3274	1.32
2	A'	703	703	28.40
3	A'	557	557	11.09
4	A'	267	267	0.68
5	A"	1226	1226	49.72
6	A"	764	764	138.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.774	0.000
H2	-0.608	1.658	0.000
Cl3	0.015	-0.185	1.551
Cl4	0.015	-0.185	-1.551

	C1	H2	Cl3	Cl4
C1		1.0813	1.8235	1.8235
H2	1.0813		2.4880	2.4880
Cl3	1.8235	2.4880		3.1015
Cl4	1.8235	2.4880	3.1015

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.544		Cl3	C1	Cl4	118.911
Cl4	C1	H2	120.544

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.467		Cl3	C1	Cl4	116.517
Cl4	C1	H2	115.467

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

using model chemistry: MP3=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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