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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	-957.352579
Energy at 298.15K
HF Energy	-957.352579
Nuclear repulsion energy	125.702825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3462	2958	0.08
2	A₁	800	684	14.75
3	A₁	331	283	1.05
4	B₁	605i	517i	45.77
5	B₂	1359	1161	78.06
6	B₂	1006	859	122.29

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.741
Cl3	1.476	-0.170
Cl4	-1.476	-0.170

	C1	H2	Cl3	Cl4
C1		1.0660	1.7009	1.7009
H2	1.0660		2.4150	2.4150
Cl3	1.7009	2.4150		2.9519
Cl4	1.7009	2.4150	2.9519

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

using model chemistry: ROHF/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	-957.355372
Energy at 298.15K	-957.356356
HF Energy	-957.355372
Nuclear repulsion energy	125.454839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	2905	3.98
2	A'	823	703	23.75
3	A'	687	587	9.17
4	A'	326	279	0.76
5	A"	1369	1170	61.46
6	A"	960	821	163.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.709	0.000
H2	-0.563	1.612	0.000
Cl3	0.014	-0.173	1.471
Cl4	0.014	-0.173	-1.471

	C1	H2	Cl3	Cl4
C1		1.0711	1.7148	1.7148
H2	1.0711		2.3832	2.3832
Cl3	1.7148	2.3832		2.9416
Cl4	1.7148	2.3832	2.9416

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.804		Cl3	C1	Cl4	120.392
Cl4	C1	H2	119.804

Number	Element	Mulliken
1	C	-0.281
2	H	0.219
3	Cl	0.031
4	Cl	0.031

	x	y	z	Total
	0.000	0.000	1.291	1.291
CHELPG
AIM
ESP

<r²>	100.196
(<r²>)^1/2	10.010

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

using model chemistry: ROHF/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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