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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	-958.647071
Energy at 298.15K
HF Energy	-958.647071
Nuclear repulsion energy	124.965948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3170	0.02
2	A₁	737	730	7.12
3	A₁	309	306	0.08
4	B₁	332i	329i	63.21
5	B₂	1208	1197	41.70
6	B₂	890	882	182.92

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.755
Cl3	1.487	-0.170
Cl4	-1.487	-0.170

	C1	H2	Cl3	Cl4
C1		1.0844	1.7079	1.7079
H2	1.0844		2.4324	2.4324
Cl3	1.7079	2.4324		2.9733
Cl4	1.7079	2.4324	2.9733

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

using model chemistry: PBEPBE/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	-958.647720
Energy at 298.15K	-958.648457
HF Energy	-958.647720
Nuclear repulsion energy	124.744590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3130	1.92
2	A'	742	735	12.54
3	A'	439	435	35.92
4	A'	303	300	0.90
5	A"	1213	1202	34.39
6	A"	857	849	208.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.694	0.000
H2	-0.477	1.665	0.000
Cl3	0.012	-0.171	1.484
Cl4	0.012	-0.171	-1.484

	C1	H2	Cl3	Cl4
C1		1.0878	1.7179	1.7179
H2	1.0878		2.4115	2.4115
Cl3	1.7179	2.4115		2.9682
Cl4	1.7179	2.4115	2.9682

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.490		Cl3	C1	Cl4	121.020
Cl4	C1	H2	119.490

Number	Element	Mulliken
1	C	-0.320
2	H	0.221
3	Cl	0.050
4	Cl	0.050

	x	y	z	Total
	0.000	0.000	0.884	0.884
CHELPG
AIM
ESP

<r²>	101.334
(<r²>)^1/2	10.066

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

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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