QM NMR Calculator
Log in with ORCID Submit Job

NMR Calculation Results

24579f7f6fbd

Molecule

1H ppm 13C ppm Drag to rotate · scroll to zoom

Spectra

Calculation Details

Preset
production
Solvent
Benzene-d6
Functional
b3lyp
Basis set
6-311+G(2d,p)
SMILES
CCO

Ensemble Summary

Conformers used
-
Total generated
-
Method
-
Temperature
-
Energy range
-
Top contributors
ConformerPopulationRel. E

Computation Metrics

Wall time
-
CPU time
-
MPI processes
-
Memory
-

Conformer Analysis

No per-conformer timing recorded.

Downloads

Geometry 3D coordinates XYZ Geometry Structure with bonds SDF NMReData SDF with NMR assignments SDF Raw output All calculation files ZIP ¹H spectrum High-resolution image PNG ¹³C spectrum High-resolution image PNG Structure 2D chemical structure PNG