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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	-948.405068
Energy at 298.15K
HF Energy	-948.405068
Nuclear repulsion energy	119.200321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3358	3107	7.04
2	A₁	732	677	20.00
3	A₁	280	259	2.29
4	B₁	537i	497i	45.55
5	B₂	1224	1132	81.34
6	B₂	949	878	95.05

Atom	y (Å)	z (Å)
C1	0.000	0.706
H2	0.000	1.813
Cl3	1.560	-0.178
Cl4	-1.560	-0.178

	C1	H2	Cl3	Cl4
C1		1.1070	1.7932	1.7932
H2	1.1070		2.5297	2.5297
Cl3	1.7932	2.5297		3.1198
Cl4	1.7932	2.5297	3.1198

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

using model chemistry: BLYP/STO-3G

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	-948.409358
Energy at 298.15K	-948.410076
HF Energy	-948.409358
Nuclear repulsion energy	118.873180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3011	1.76
2	A'	776	718	27.91
3	A'	636	588	3.97
4	A'	273	253	1.56
5	A"	1234	1142	42.79
6	A"	894	827	132.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.767	0.000
H2	-0.728	1.600	0.000
Cl3	0.018	-0.182	1.549
Cl4	0.018	-0.182	-1.549

	C1	H2	Cl3	Cl4
C1		1.1185	1.8170	1.8170
H2	1.1185		2.4769	2.4769
Cl3	1.8170	2.4769		3.0984
Cl4	1.8170	2.4769	3.0984

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.554		Cl3	C1	Cl4	120.892
Cl4	C1	H2	119.554

Number	Element	Mulliken
1	C	-0.032
2	H	0.126
3	Cl	-0.047
4	Cl	-0.047

	x	y	z	Total
	0.000	0.000	1.270	1.270
CHELPG
AIM
ESP

<r²>	108.200
(<r²>)^1/2	10.402

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

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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