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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	-959.098802
Energy at 298.15K
HF Energy	-959.098802
Nuclear repulsion energy	124.934037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3150	0.28
2	A₁	740	715	8.52
3	A₁	312	302	0.14
4	B₁	365i	353i	62.42
5	B₂	1256	1214	48.28
6	B₂	897	866	179.83

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.748
Cl3	1.488	-0.170
Cl4	-1.488	-0.170

	C1	H2	Cl3	Cl4
C1		1.0770	1.7090	1.7090
H2	1.0770		2.4275	2.4275
Cl3	1.7090	2.4275		2.9750
Cl4	1.7090	2.4275	2.9750

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

using model chemistry: B3LYPultrafine/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	-959.099633
Energy at 298.15K	-959.100411
HF Energy	-959.099633
Nuclear repulsion energy	124.721610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3113	3.03
2	A'	748	723	15.26
3	A'	481	464	31.98
4	A'	306	296	0.59
5	A"	1265	1222	40.26
6	A"	862	833	208.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.490	1.653	0.000
Cl3	0.012	-0.172	1.484
Cl4	0.012	-0.172	-1.484

	C1	H2	Cl3	Cl4
C1		1.0802	1.7194	1.7194
H2	1.0802		2.4050	2.4050
Cl3	1.7194	2.4050		2.9685
Cl4	1.7194	2.4050	2.9685

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.493		Cl3	C1	Cl4	121.015
Cl4	C1	H2	119.493

Number	Element	Mulliken
1	C	-0.382
2	H	0.300
3	Cl	0.041
4	Cl	0.041

	x	y	z	Total
	0.000	0.000	0.983	0.983
CHELPG
AIM
ESP

<r²>	101.492
(<r²>)^1/2	10.074

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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