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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	-957.921304
Energy at 298.15K
HF Energy	-957.412423
Nuclear repulsion energy	126.102102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3149	0.01
2	A₁	785	744	9.22
3	A₁	329	312	0.18
4	B₁	440i	416i	63.16
5	B₂	1308	1238	51.67
6	B₂	971	920	160.90

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.744
Cl3	1.472	-0.169
Cl4	-1.472	-0.169

	C1	H2	Cl3	Cl4
C1		1.0761	1.6934	1.6934
H2	1.0761		2.4140	2.4140
Cl3	1.6934	2.4140		2.9439
Cl4	1.6934	2.4140	2.9439

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

using model chemistry: MP2=FULL/6-311G*

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	-957.922522
Energy at 298.15K	-957.923413
HF Energy	-957.414262
Nuclear repulsion energy	125.892342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3104	2.69
2	A'	793	751	16.21
3	A'	555	526	27.57
4	A'	323	306	0.36
5	A"	1317	1247	44.30
6	A"	936	886	188.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.693	0.000
H2	-0.503	1.642	0.000
Cl3	0.013	-0.171	1.469
Cl4	0.013	-0.171	-1.469

	C1	H2	Cl3	Cl4
C1		1.0801	1.7039	1.7039
H2	1.0801		2.3895	2.3895
Cl3	1.7039	2.3895		2.9373
Cl4	1.7039	2.3895	2.9373

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.631		Cl3	C1	Cl4	120.738
Cl4	C1	H2	119.631

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.455		Cl3	C1	Cl4	119.071
Cl4	C1	H2	116.455

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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