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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	-957.857821
Energy at 298.15K
HF Energy	-957.408999
Nuclear repulsion energy	124.552131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3181	0.44
2	A₁	752	728	6.75
3	A₁	309	299	0.44
4	B₁	458i	444i	34.72
5	B₂	1233	1194	59.38
6	B₂	934	905	120.38

Atom	y (Å)	z (Å)
C1	0.000	0.684
H2	0.000	1.772
Cl3	1.488	-0.173
Cl4	-1.488	-0.173

	C1	H2	Cl3	Cl4
C1		1.0875	1.7167	1.7167
H2	1.0875		2.4482	2.4482
Cl3	1.7167	2.4482		2.9753
Cl4	1.7167	2.4482	2.9753

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

using model chemistry: QCISD/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	-957.859486
Energy at 298.15K	-957.860343
HF Energy	-957.411167
Nuclear repulsion energy	124.370929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3125	0.98
2	A'	762	738	13.18
3	A'	568	550	14.89
4	A'	303	293	0.33
5	A"	1235	1196	43.20
6	A"	894	866	151.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.716	0.000
H2	-0.557	1.647	0.000
Cl3	0.014	-0.175	1.482
Cl4	0.014	-0.175	-1.482

	C1	H2	Cl3	Cl4
C1		1.0923	1.7291	1.7291
H2	1.0923		2.4168	2.4168
Cl3	1.7291	2.4168		2.9645
Cl4	1.7291	2.4168	2.9645

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.941		Cl3	C1	Cl4	120.118
Cl4	C1	H2	119.941

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.034		Cl3	C1	Cl4	118.010
Cl4	C1	H2	116.034

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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