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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	-958.013475
Energy at 298.15K
HF Energy	-957.449306
Nuclear repulsion energy	126.108704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3307	3165	0.95
2	A₁	768	735	7.25
3	A₁	313	299	0.43
4	B₁	416i	398i	33.65
5	B₂	1257	1203	57.63
6	B₂	953	912	117.00

Atom	y (Å)	z (Å)
C1	0.000	0.674
H2	0.000	1.747
Cl3	1.470	-0.170
Cl4	-1.470	-0.170

	C1	H2	Cl3	Cl4
C1		1.0729	1.6953	1.6953
H2	1.0729		2.4161	2.4161
Cl3	1.6953	2.4161		2.9396
Cl4	1.6953	2.4161	2.9396

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

using model chemistry: CCD/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	-958.014503
Energy at 298.15K	-958.015356
HF Energy	-957.450926
Nuclear repulsion energy	125.921641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3119	0.68
2	A'	777	743	12.42
3	A'	530	508	17.75
4	A'	308	295	0.43
5	A"	1268	1214	46.11
6	A"	922	882	139.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.700	0.000
H2	-0.488	1.653	0.000
Cl3	0.012	-0.172	1.466
Cl4	0.012	-0.172	-1.466

	C1	H2	Cl3	Cl4
C1		1.0769	1.7056	1.7056
H2	1.0769		2.3941	2.3941
Cl3	1.7056	2.3941		2.9317
Cl4	1.7056	2.3941	2.9317

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.889		Cl3	C1	Cl4	120.222
Cl4	C1	H2	119.889

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.916		Cl3	C1	Cl4	118.507
Cl4	C1	H2	116.916

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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