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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	-958.132535
Energy at 298.15K
HF Energy	-957.449324
Nuclear repulsion energy	126.187728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3319	3319
2	A₁	760	760
3	A₁	309	309
4	B₁	354i	354i
5	B₂	1238	1238
6	B₂	942	942

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.739
Cl3	1.470	-0.170
Cl4	-1.470	-0.170

	C1	H2	Cl3	Cl4
C1		1.0678	1.6939	1.6939
H2	1.0678		2.4096	2.4096
Cl3	1.6939	2.4096		2.9403
Cl4	1.6939	2.4096	2.9403

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

using model chemistry: QCISD(T)=FULL/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	-958.133219
Energy at 298.15K	-958.134013
HF Energy	-957.450885
Nuclear repulsion energy	126.047032

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.694	0.000
H2	-0.457	1.657	0.000
Cl3	0.011	-0.171	1.466
Cl4	0.011	-0.171	-1.466

	C1	H2	Cl3	Cl4
C1		1.0708	1.7026	1.7026
H2	1.0708		2.3899	2.3899
Cl3	1.7026	2.3899		2.9326
Cl4	1.7026	2.3899	2.9326

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.782		Cl3	C1	Cl4	120.437
Cl4	C1	H2	119.782

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.197		Cl3	C1	Cl4	118.912
Cl4	C1	H2	117.197

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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