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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	-958.082857
Energy at 298.15K
HF Energy	-957.447819
Nuclear repulsion energy	126.397788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3360	3134	0.43
2	A₁	774	722	8.75
3	A₁	317	296	0.44
4	B₁	365i	340i	39.79
5	B₂	1281	1194	56.08
6	B₂	962	897	127.20

Atom	y (Å)	z (Å)
C1	0.000	0.670
H2	0.000	1.735
Cl3	1.468	-0.169
Cl4	-1.468	-0.169

	C1	H2	Cl3	Cl4
C1		1.0646	1.6911	1.6911
H2	1.0646		2.4044	2.4044
Cl3	1.6911	2.4044		2.9356
Cl4	1.6911	2.4044	2.9356

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

using model chemistry: MP3=FULL/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	-958.083508
Energy at 298.15K	-958.084328
HF Energy	-957.449330
Nuclear repulsion energy	126.226290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3096	0.70
2	A'	780	728	13.16
3	A'	478	446	22.44
4	A'	310	290	0.71
5	A"	1282	1196	47.11
6	A"	936	873	145.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.691	0.000
H2	-0.441	1.658	0.000
Cl3	0.011	-0.171	1.465
Cl4	0.011	-0.171	-1.465

	C1	H2	Cl3	Cl4
C1		1.0677	1.6995	1.6995
H2	1.0677		2.3862	2.3862
Cl3	1.6995	2.3862		2.9303
Cl4	1.6995	2.3862	2.9303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.774		Cl3	C1	Cl4	120.452
Cl4	C1	H2	119.774

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.320		Cl3	C1	Cl4	119.111
Cl4	C1	H2	117.320

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

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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