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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	-959.097039
Energy at 298.15K
HF Energy	-959.097039
Nuclear repulsion energy	126.098767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3316	3166	0.06
2	A₁	778	742	10.34
3	A₁	319	305	0.40
4	B₁	340i	324i	61.23
5	B₂	1275	1218	56.58
6	B₂	958	915	162.40

Atom	y (Å)	z (Å)
C1	0.000	0.665
H2	0.000	1.742
Cl3	1.473	-0.169
Cl4	-1.473	-0.169

	C1	H2	Cl3	Cl4
C1		1.0778	1.6924	1.6924
H2	1.0778		2.4128	2.4128
Cl3	1.6924	2.4128		2.9461
Cl4	1.6924	2.4128	2.9461

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

using model chemistry: B1B95/6-31G**

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	-959.097642
Energy at 298.15K	-959.098435
HF Energy	-959.097642
Nuclear repulsion energy	125.955125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3130	1.76
2	A'	782	747	15.61
3	A'	457	437	33.69
4	A'	311	297	1.23
5	A"	1281	1223	48.11
6	A"	930	888	185.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.686	0.000
H2	-0.453	1.662	0.000
Cl3	0.011	-0.170	1.470
Cl4	0.011	-0.170	-1.470

	C1	H2	Cl3	Cl4
C1		1.0806	1.7008	1.7008
H2	1.0806		2.3938	2.3938
Cl3	1.7008	2.3938		2.9394
Cl4	1.7008	2.3938	2.9394

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.494		Cl3	C1	Cl4	121.012
Cl4	C1	H2	119.494

Number	Element	Mulliken
1	C	-0.394
2	H	0.250
3	Cl	0.072
4	Cl	0.072

	x	y	z	Total
	0.000	0.000	0.971	0.971
CHELPG
AIM
ESP

<r²>	99.335
(<r²>)^1/2	9.967

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

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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