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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	-957.929405
Energy at 298.15K
HF Energy	-957.414661
Nuclear repulsion energy	126.147267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3341	3169	0.02
2	A₁	787	747	8.93
3	A₁	329	312	0.16
4	B₁	433i	411i	57.41
5	B₂	1310	1243	55.76
6	B₂	974	923	160.41

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.743
Cl3	1.472	-0.169
Cl4	-1.472	-0.169

	C1	H2	Cl3	Cl4
C1		1.0751	1.6927	1.6927
H2	1.0751		2.4124	2.4124
Cl3	1.6927	2.4124		2.9431
Cl4	1.6927	2.4124	2.9431

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

using model chemistry: MP2=FULL/6-311G**

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	-957.930561
Energy at 298.15K	-957.931454
HF Energy	-957.416341
Nuclear repulsion energy	125.938105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3121	2.75
2	A'	794	753	15.12
3	A'	548	520	25.24
4	A'	323	307	0.35
5	A"	1316	1248	48.64
6	A"	939	891	186.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.692	0.000
H2	-0.498	1.643	0.000
Cl3	0.012	-0.170	1.468
Cl4	0.012	-0.170	-1.468

	C1	H2	Cl3	Cl4
C1		1.0793	1.7030	1.7030
H2	1.0793		2.3886	2.3886
Cl3	1.7030	2.3886		2.9368
Cl4	1.7030	2.3886	2.9368

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.618		Cl3	C1	Cl4	120.764
Cl4	C1	H2	119.618

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.500		Cl3	C1	Cl4	119.142
Cl4	C1	H2	116.500

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

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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