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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	-958.018794
Energy at 298.15K
HF Energy	-957.449317
Nuclear repulsion energy	125.904477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3166	0.71
2	A₁	762	733	6.23
3	A₁	310	299	0.42
4	B₁	411i	395i	33.95
5	B₂	1247	1200	55.04
6	B₂	944	908	115.26

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.749
Cl3	1.472	-0.171
Cl4	-1.472	-0.171

	C1	H2	Cl3	Cl4
C1		1.0738	1.6980	1.6980
H2	1.0738		2.4193	2.4193
Cl3	1.6980	2.4193		2.9447
Cl4	1.6980	2.4193	2.9447

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

using model chemistry: QCISD/aug-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	-958.019818
Energy at 298.15K	-958.020659
HF Energy	-957.450940
Nuclear repulsion energy	125.765286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3127	0.62
2	A'	771	742	11.05
3	A'	524	504	18.56
4	A'	306	294	0.44
5	A"	1258	1211	43.30
6	A"	914	880	138.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.701	0.000
H2	-0.492	1.653	0.000
Cl3	0.012	-0.172	1.468
Cl4	0.012	-0.172	-1.468

	C1	H2	Cl3	Cl4
C1		1.0774	1.7078	1.7078
H2	1.0774		2.3958	2.3958
Cl3	1.7078	2.3958		2.9355
Cl4	1.7078	2.3958	2.9355

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.878		Cl3	C1	Cl4	120.244
Cl4	C1	H2	119.878

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.858		Cl3	C1	Cl4	118.510
Cl4	C1	H2	116.858

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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