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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	-957.868082
Energy at 298.15K
HF Energy	-957.409113
Nuclear repulsion energy	124.898935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3328	3328	0.90
2	A₁	759	759	7.90
3	A₁	312	312	0.46
4	B₁	471i	471i	34.72
5	B₂	1245	1245	60.66
6	B₂	945	945	126.94

Atom	y (Å)	z (Å)
C1	0.000	0.681
H2	0.000	1.765
Cl3	1.484	-0.172
Cl4	-1.484	-0.172

	C1	H2	Cl3	Cl4
C1		1.0839	1.7118	1.7118
H2	1.0839		2.4404	2.4404
Cl3	1.7118	2.4404		2.9676
Cl4	1.7118	2.4404	2.9676

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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	-957.869828
Energy at 298.15K	-957.870700
HF Energy	-957.411280
Nuclear repulsion energy	124.666139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3263	0.93
2	A'	770	770	15.08
3	A'	579	579	13.81
4	A'	305	305	0.34
5	A"	1245	1245	45.05
6	A"	901	901	157.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.714	0.000
H2	-0.557	1.641	0.000
Cl3	0.014	-0.174	1.479
Cl4	0.014	-0.174	-1.479

	C1	H2	Cl3	Cl4
C1		1.0892	1.7250	1.7250
H2	1.0892		2.4102	2.4102
Cl3	1.7250	2.4102		2.9578
Cl4	1.7250	2.4102	2.9578

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.910		Cl3	C1	Cl4	120.179
Cl4	C1	H2	119.910

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.993		Cl3	C1	Cl4	118.036
Cl4	C1	H2	115.993

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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