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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	-952.918650
Energy at 298.15K
HF Energy	-952.751905
Nuclear repulsion energy	119.554743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3353	3200	1.94
2	A₁	653	623	15.18
3	A₁	274	261	0.84
4	B₁	547i	522i	87.31
5	B₂	1214	1159	74.12
6	B₂	821	784	130.87

Atom	y (Å)	z (Å)
C1	0.000	0.730
H2	0.000	1.805
Cl3	1.549	-0.182
Cl4	-1.549	-0.182

	C1	H2	Cl3	Cl4
C1		1.0748	1.7969	1.7969
H2	1.0748		2.5186	2.5186
Cl3	1.7969	2.5186		3.0970
Cl4	1.7969	2.5186	3.0970

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

using model chemistry: MP2/3-21G

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	-952.921598
Energy at 298.15K	-952.922353
HF Energy	-952.753554
Nuclear repulsion energy	118.825297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3137	1.60
2	A'	724	691	29.55
3	A'	569	543	11.46
4	A'	270	258	0.59
5	A"	1238	1182	48.96
6	A"	764	729	163.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.773	0.000
H2	-0.621	1.646	0.000
Cl3	0.016	-0.185	1.549
Cl4	0.016	-0.185	-1.549

	C1	H2	Cl3	Cl4
C1		1.0806	1.8213	1.8213
H2	1.0806		2.4814	2.4814
Cl3	1.8213	2.4814		3.0980
Cl4	1.8213	2.4814	3.0980

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.486		Cl3	C1	Cl4	119.028
Cl4	C1	H2	120.486

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.148		Cl3	C1	Cl4	116.531
Cl4	C1	H2	115.148

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

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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