(2E)-1,4-Dibromo-2-butene | C4H6Br2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TI99
FormulaC4H6Br2
IUPAC InChI Key
RMXLHIUHKIVPAB-OWOJBTEDSA-N
IUPAC InChI
InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+
IUPAC Name
(E)-1,4-Dibromobut-2-ene 1,4-Dibromobut-2-ene
Common Name(2E)-1,4-Dibromo-2-butene
Canonical SMILES (Daylight)
BrC/C=C/CBr
Number of atoms12
Net Charge0
Forcefieldmultiple
Molecule ID37950
ChemSpider ID556548
ChEMBL ID 1324439
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:00:28 (hh:mm:ss)

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