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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	-952.945027
Energy at 298.15K
HF Energy	-952.751560
Nuclear repulsion energy	118.896031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3294	3195
2	A₁	636	617
3	A₁	266	258
4	B₁	531i	515i
5	B₂	1184	1148
6	B₂	799	775

Atom	y (Å)	z (Å)
C1	0.000	0.736
H2	0.000	1.815
Cl3	1.557	-0.183
Cl4	-1.557	-0.183

	C1	H2	Cl3	Cl4
C1		1.0793	1.8076	1.8076
H2	1.0793		2.5329	2.5329
Cl3	1.8076	2.5329		3.1132
Cl4	1.8076	2.5329	3.1132

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

using model chemistry: MP4/3-21G

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	-952.948014
Energy at 298.15K	-952.948729
HF Energy	-952.753036
Nuclear repulsion energy	118.130721

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.782	0.000
H2	-0.635	1.650	0.000
Cl3	0.016	-0.186	1.557
Cl4	0.016	-0.186	-1.557

	C1	H2	Cl3	Cl4
C1		1.0852	1.8334	1.8334
H2	1.0852		2.4942	2.4942
Cl3	1.8334	2.4942		3.1139
Cl4	1.8334	2.4942	3.1139

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.553		Cl3	C1	Cl4	118.893
Cl4	C1	H2	120.553

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.001		Cl3	C1	Cl4	116.252
Cl4	C1	H2	115.001

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

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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