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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	-957.472084
Energy at 298.15K
HF Energy	-957.286890
Nuclear repulsion energy	119.503867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3175	0.19
2	A₁	658	635	11.05
3	A₁	281	271	0.86
4	B₁	432i	416i	74.75
5	B₂	1224	1179	62.31
6	B₂	832	802	103.54

Atom	y (Å)	z (Å)
C1	0.000	0.714
H2	0.000	1.796
Cl3	1.555	-0.179
Cl4	-1.555	-0.179

	C1	H2	Cl3	Cl4
C1		1.0823	1.7925	1.7925
H2	1.0823		2.5131	2.5131
Cl3	1.7925	2.5131		3.1093
Cl4	1.7925	2.5131	3.1093

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	-957.473456
Energy at 298.15K	-957.474174
HF Energy	-957.287840
Nuclear repulsion energy	119.177505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3129	1.19
2	A'	684	659	22.53
3	A'	520	501	18.30
4	A'	277	267	0.77
5	A"	1235	1190	46.16
6	A"	793	764	130.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.745	0.000
H2	-0.536	1.682	0.000
Cl3	0.013	-0.181	1.552
Cl4	0.013	-0.181	-1.552

	C1	H2	Cl3	Cl4
C1		1.0864	1.8070	1.8070
H2	1.0864		2.4862	2.4862
Cl3	1.8070	2.4862		3.1035
Cl4	1.8070	2.4862	3.1035

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.852		Cl3	C1	Cl4	120.295
Cl4	C1	H2	119.852

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.240		Cl3	C1	Cl4	118.354
Cl4	C1	H2	116.240

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)