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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	-957.846549
Energy at 298.15K
HF Energy	-957.417494
Nuclear repulsion energy	125.173045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3350	3133	0.01
2	A₁	766	717	11.04
3	A₁	317	297	0.40
4	B₁	457i	427i	51.89
5	B₂	1303	1219	59.08
6	B₂	947	886	140.06

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.747
Cl3	1.483	-0.170
Cl4	-1.483	-0.170

	C1	H2	Cl3	Cl4
C1		1.0719	1.7071	1.7071
H2	1.0719		2.4239	2.4239
Cl3	1.7071	2.4239		2.9666
Cl4	1.7071	2.4239	2.9666

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

using model chemistry: MP3/TZVP

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	-957.847953
Energy at 298.15K	-957.848835
HF Energy	-957.419311
Nuclear repulsion energy	125.021936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3087	2.03
2	A'	776	726	17.56
3	A'	573	536	17.00
4	A'	311	291	0.45
5	A"	1305	1220	52.98
6	A"	913	854	162.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.703	0.000
H2	-0.516	1.640	0.000
Cl3	0.013	-0.172	1.478
Cl4	0.013	-0.172	-1.478

	C1	H2	Cl3	Cl4
C1		1.0761	1.7178	1.7178
H2	1.0761		2.3975	2.3975
Cl3	1.7178	2.3975		2.9568
Cl4	1.7178	2.3975	2.9568

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.672		Cl3	C1	Cl4	120.656
Cl4	C1	H2	119.672

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.321		Cl3	C1	Cl4	118.775
Cl4	C1	H2	116.321

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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