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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	-957.852311
Energy at 298.15K
HF Energy	-957.412487
Nuclear repulsion energy	125.179444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3255	3133
2	A₁	760	732
3	A₁	319	307
4	B₁	403i	388i
5	B₂	1282	1234
6	B₂	940	905

Atom	y (Å)	z (Å)
C1	0.000	0.673
H2	0.000	1.753
Cl3	1.483	-0.170
Cl4	-1.483	-0.170

	C1	H2	Cl3	Cl4
C1		1.0810	1.7060	1.7060
H2	1.0810		2.4292	2.4292
Cl3	1.7060	2.4292		2.9666
Cl4	1.7060	2.4292	2.9666

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

using model chemistry: CCSD(T)/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	-957.853325
Energy at 298.15K	-957.854172
HF Energy	-957.414285
Nuclear repulsion energy	125.047284

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.699	0.000
H2	-0.503	1.653	0.000
Cl3	0.013	-0.172	1.478
Cl4	0.013	-0.172	-1.478

	C1	H2	Cl3	Cl4
C1		1.0849	1.7158	1.7158
H2	1.0849		2.4048	2.4048
Cl3	1.7158	2.4048		2.9567
Cl4	1.7158	2.4048	2.9567

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.604		Cl3	C1	Cl4	120.792
Cl4	C1	H2	119.604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.519		Cl3	C1	Cl4	118.999
Cl4	C1	H2	116.519

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

using model chemistry: CCSD(T)/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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