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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	-957.754644
Energy at 298.15K
HF Energy	-957.356457
Nuclear repulsion energy	125.656519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3353	3148	0.11
2	A₁	784	736	11.34
3	A₁	323	303	0.60
4	B₁	420i	394i	55.63
5	B₂	1316	1235	60.05
6	B₂	976	916	128.38

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.748
Cl3	1.477	-0.170
Cl4	-1.477	-0.170

	C1	H2	Cl3	Cl4
C1		1.0776	1.6997	1.6997
H2	1.0776		2.4211	2.4211
Cl3	1.6997	2.4211		2.9544
Cl4	1.6997	2.4211	2.9544

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

using model chemistry: MP3/6-31G*

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	-957.755670
Energy at 298.15K	-957.756536
HF Energy	-957.357928
Nuclear repulsion energy	125.517768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3108	1.93
2	A'	791	743	17.55
3	A'	539	506	24.30
4	A'	317	297	0.65
5	A"	1321	1240	51.08
6	A"	946	888	150.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.695	0.000
H2	-0.483	1.656	0.000
Cl3	0.012	-0.171	1.473
Cl4	0.012	-0.171	-1.473

	C1	H2	Cl3	Cl4
C1		1.0809	1.7089	1.7089
H2	1.0809		2.3987	2.3987
Cl3	1.7089	2.3987		2.9461
Cl4	1.7089	2.3987	2.9461

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.646		Cl3	C1	Cl4	120.707
Cl4	C1	H2	119.646

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.790		Cl3	C1	Cl4	119.083
Cl4	C1	H2	116.790

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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