Is this tool running quantum chemical calculations?

No. It uses a textbook additive increment model based on empirical reference ranges from standard chemical literature.

How does the conjugation option change the results?

Enabling conjugation subtracts 20–40 cm⁻¹ from carbonyl IR stretching frequencies to reflect resonance delocalization.

What aromatic substitution patterns are supported in IR?

The predictor models out-of-plane C–H bending between 690–900 cm⁻¹ for monosubstituted, ortho (1,2), meta (1,3), and para (1,4) rings.

Are exchangeable protons indicated in the ¹H NMR panel?

Yes. Labile protons on hydroxyl (–OH) and amine (–NH) groups are flagged with broad peak notations and D₂O exchange sensitivity.

Can I hide spectrum panels I do not need?

Yes. Use the showIR, show1H, and show13C checkboxes to display only the spectral techniques relevant to your analysis.

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NMR / IR Spectroscopy Peak Predictor

Predict characteristic ¹H / ¹³C NMR shifts and IR bands from the functional groups you select — annotated simulated spectrum, carbonyl discrimination table, every peak explained.

Details

What this tool helps you do

Additive textbook model (ChemDraw ChemNMR's approach): the predicted spectrum is the union of the selected groups' characteristic band sets, each with range, intensity, shape, diagnostic weight and a physical cause. Carbonyl ordering (acyl chloride > anhydride > ester > aldehyde > ketone > acid > amide) is the discrimination core; conjugation subtracts 20–40 cm⁻¹. Aromatic substitution patterns map to 690–900 cm⁻¹ oop bands (mono 690+750, ortho ~750, meta 690+780+880, para 800–850). ¹H ranges run 0.9–13.2 ppm with exchangeable-proton flags; ¹³C covers 0–220 ppm. Includes n+1 rule, Pascal intensities and coupling constants (alkene trans 12–18 vs cis 6–14 Hz). Educational accuracy, not quantum chemistry.

Execution

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Prepared example runs

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2 examples

Ethyl acetate skeleton — the ester showcase

Ester + alkane predicts the high 1750–1735 C=O with strong C–O support, the 4.1 ppm O–CH₂ quartet, the 2.1 ppm acyl-side triplet, and both ¹³C windows — the additive model in one view.

<section class="nip">Ester + alkane chips · IR spectrum with 1735–1750 C=O dip · ¹H ladder 0.9–4.1 ppm · ¹³C ladder 10–185 ppm · carbonyl family table</section>

Acetophenone — conjugated aromatic ketone

Aromatic ring + ketone with the conjugation shift on: the C=O drops to 1685–1710, Ar–H covers 6.0–8.5 ppm, and the para pattern narrows the 690–900 oop window.

<section class="nip">Aromatic + ketone chips · conjugated C=O dip at 1685–1710 · ¹H ladder 2.0–8.5 ppm · ¹³C ladder 25–220 ppm · para oop note</section>

Inputs

Set the required fields, then run the tool.

6 options

ContentPaste or type the main input values.1

Functional groups (one per line)textareaRequired

SettingsAdjust formats, ranges, numbers, and modes.1

Aromatic substitution patternselectOptional

TogglesEnable or disable optional behavior.4

Apply conjugation shift to carbonylscheckboxOptionalEnabled when checkedShow IR spectrum panelcheckboxOptionalEnabled when checkedShow ¹H NMR panelcheckboxOptionalEnabled when checkedShow ¹³C NMR panelcheckboxOptionalEnabled when checked

Result

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Samples

NMR / IR Spectroscopy Peak Predictor

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Key facts

Overview

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How it works

Use cases

Examples

1. Predicting Ethyl Acetate Characteristic Bands

2. Characterizing Acetophenone Derivative Signals

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