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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	-957.760953
Energy at 298.15K
HF Energy	-957.356415
Nuclear repulsion energy	125.381120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3151	0.00
2	A₁	774	737	9.88
3	A₁	319	304	0.59
4	B₁	395i	376i	54.73
5	B₂	1300	1238	58.27
6	B₂	965	919	122.85

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.752
Cl3	1.481	-0.170
Cl4	-1.481	-0.170

	C1	H2	Cl3	Cl4
C1		1.0805	1.7033	1.7033
H2	1.0805		2.4266	2.4266
Cl3	1.7033	2.4266		2.9611
Cl4	1.7033	2.4266	2.9611

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

using model chemistry: QCISD/6-31G*

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	-957.761845
Energy at 298.15K	-957.762685
HF Energy	-957.357872
Nuclear repulsion energy	125.273110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3116	2.30
2	A'	781	744	15.29
3	A'	518	493	25.87
4	A'	313	298	0.73
5	A"	1306	1244	49.08
6	A"	937	892	145.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.477	1.662	0.000
Cl3	0.012	-0.172	1.476
Cl4	0.012	-0.172	-1.476

	C1	H2	Cl3	Cl4
C1		1.0835	1.7120	1.7120
H2	1.0835		2.4045	2.4045
Cl3	1.7120	2.4045		2.9522
Cl4	1.7120	2.4045	2.9522

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.630		Cl3	C1	Cl4	120.739
Cl4	C1	H2	119.630

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.867		Cl3	C1	Cl4	119.134
Cl4	C1	H2	116.867

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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