FTIR prediction
4000 → 400 cm⁻¹No spectrum yet.
Peaks
| cm⁻¹ | Rel. | Assignment |
|---|
← Chemistry Calculators & Laboratory Tools
BROWSER · JSME + sci-form-wasm (ETKDGv2, UFF IR, sTDA UV-Vis, NMR predictor)
FTIR, UV-Vis & NMR Spectra Predictor
Draw or load a molecule and predict approximate FTIR, UV-Vis and 1H/13C NMR spectra directly in your browser.
✓ Draw a molecule or load SMILES, MOL, SDF or MOL2✓ Generate FTIR, UV-Vis and NMR spectra in one run✓ 1H and 13C NMR modes
Draw or load a molecule
Uploaded coordinates are not used directly; a fresh 3D conformer is generated from the inferred structure.
UV-Vis prediction
120–800 nmNo spectrum yet.
Peaks
| nm | f | eV |
|---|
NMR prediction
Nucleus:
No spectrum yet.
Peaks
| ppm | Int. | Mult. | Environment |
|---|
Screening-level prediction; not a substitute for validated experimental or high-level quantum-chemical spectra.
About this tool
A browser-based spectroscopy predictor that generates screening-level FTIR, UV-Vis and NMR plots from molecular structure input.
Common uses
FTIR predictorUV Vis predictorNMR predictorIR spectrum simulation
How it works
- 1Draw a structure or load SMILES, MOL, SDF or MOL2.
- 2Click Predict 3 Spectra to generate a fresh local 3D conformer and run the spectroscopy models.
- 3Inspect FTIR, UV-Vis and NMR plots, switch 1H/13C NMR, and export graph or peak data.
Frequently asked questions
Are these experimental spectra?
No. These are computational predictions intended for screening and teaching. FTIR uses a UFF-based vibrational model, UV-Vis uses sTDA, and NMR uses a fast structure-based shift and coupling predictor.
Are uploaded molecular coordinates used directly?
No. The tool uses the uploaded connectivity to obtain a SMILES representation and generates a fresh 3D conformer before the spectral calculations. This avoids treating 2D MOL/SDF coordinates as a physical 3D geometry.
Can I use the spectra as publication-quality quantum chemistry results?
Not without independent validation. Solvent, temperature, conformational ensemble, protonation state, instrument effects and higher-level electronic-structure treatment can significantly change real spectra.