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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	-957.757169
Energy at 298.15K
HF Energy	-957.358260
Nuclear repulsion energy	126.221684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3384	3162	0.05
2	A₁	793	741	11.03
3	A₁	327	306	0.48
4	B₁	443i	414i	54.49
5	B₂	1321	1235	63.65
6	B₂	983	919	145.36

Atom	y (Å)	z (Å)
C1	0.000	0.667
H2	0.000	1.739
Cl3	1.471	-0.169
Cl4	-1.471	-0.169

	C1	H2	Cl3	Cl4
C1		1.0721	1.6918	1.6918
H2	1.0721		2.4091	2.4091
Cl3	1.6918	2.4091		2.9419
Cl4	1.6918	2.4091	2.9419

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

using model chemistry: MP2=FULL/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	-957.758356
Energy at 298.15K	-957.759251
HF Energy	-957.359687
Nuclear repulsion energy	126.026183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3114	2.49
2	A'	801	748	17.75
3	A'	559	522	22.36
4	A'	321	300	0.48
5	A"	1325	1238	53.86
6	A"	949	886	170.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.692	0.000
H2	-0.494	1.642	0.000
Cl3	0.012	-0.170	1.467
Cl4	0.012	-0.170	-1.467

	C1	H2	Cl3	Cl4
C1		1.0763	1.7020	1.7020
H2	1.0763		2.3861	2.3861
Cl3	1.7020	2.3861		2.9348
Cl4	1.7020	2.3861	2.9348

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.606		Cl3	C1	Cl4	120.788
Cl4	C1	H2	119.606

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.558		Cl3	C1	Cl4	119.115
Cl4	C1	H2	116.558

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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