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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	-957.769692
Energy at 298.15K
HF Energy	-957.356404
Nuclear repulsion energy	125.356341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3310	3161
2	A₁	774	739
3	A₁	319	305
4	B₁	425i	406i
5	B₂	1299	1241
6	B₂	960	917

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.752
Cl3	1.481	-0.170
Cl4	-1.481	-0.170

	C1	H2	Cl3	Cl4
C1		1.0810	1.7033	1.7033
H2	1.0810		2.4265	2.4265
Cl3	1.7033	2.4265		2.9625
Cl4	1.7033	2.4265	2.9625

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

using model chemistry: MP4/6-31G*

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	-957.770807
Energy at 298.15K	-957.771662
HF Energy	-957.357869
Nuclear repulsion energy	125.204638

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.697	0.000
H2	-0.496	1.655	0.000
Cl3	0.012	-0.172	1.477
Cl4	0.012	-0.172	-1.477

	C1	H2	Cl3	Cl4
C1		1.0849	1.7133	1.7133
H2	1.0849		2.4036	2.4036
Cl3	1.7133	2.4036		2.9534
Cl4	1.7133	2.4036	2.9534

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.585		Cl3	C1	Cl4	120.830
Cl4	C1	H2	119.585

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.605		Cl3	C1	Cl4	119.067
Cl4	C1	H2	116.605

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

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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