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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	-958.068597
Energy at 298.15K
HF Energy	-957.448985
Nuclear repulsion energy	127.089778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3366	3202	1.55
2	A₁	784	746	6.33
3	A₁	317	302	0.32
4	B₁	394i	375i	36.34
5	B₂	1258	1196	53.80
6	B₂	969	922	136.48

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.733
Cl3	1.459	-0.169
Cl4	-1.459	-0.169

	C1	H2	Cl3	Cl4
C1		1.0652	1.6818	1.6818
H2	1.0652		2.3971	2.3971
Cl3	1.6818	2.3971		2.9177
Cl4	1.6818	2.3971	2.9177

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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	-958.069467
Energy at 298.15K	-958.070315
HF Energy	-957.450636
Nuclear repulsion energy	126.881690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3157	0.74
2	A'	791	753	11.35
3	A'	509	484	20.59
4	A'	311	296	0.44
5	A"	1265	1204	44.18
6	A"	936	890	158.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.692	0.000
H2	-0.471	1.646	0.000
Cl3	0.012	-0.171	1.456
Cl4	0.012	-0.171	-1.456

	C1	H2	Cl3	Cl4
C1		1.0691	1.6919	1.6919
H2	1.0691		2.3770	2.3770
Cl3	1.6919	2.3770		2.9110
Cl4	1.6919	2.3770	2.9110

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.837		Cl3	C1	Cl4	120.325
Cl4	C1	H2	119.837

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.048		Cl3	C1	Cl4	118.702
Cl4	C1	H2	117.048

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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