No 3D structure available for this molecule.
1Properties
RDKit · instant
2Quantum calculation
GFN2‑xTB / DFT
⚙️ Advanced — pick your own level of theory
Small molecules; higher levels run slower.
xTB = fast semi‑empirical · DFT/HF run real QM on our server. Reactivity indices appear after a DFT or orbital run.
3Spectra & thermochemistry
IR · UV‑Vis · NMR · ΔG
Vibrational frequencies plus zero‑point energy, enthalpy, entropy and Gibbs free energy at 298 K (GFN2‑xTB Hessian).
Excited states (TD‑B3LYP) → Gaussian‑broadened UV‑Vis absorption curve with the dominant orbital transition per band. Quick (3‑21G) for bigger molecules (≤~22 atoms); Advanced (6‑31G*) for near‑experimental λmax (small molecules, ≤~16 atoms).
Predicted ¹H and ¹³C spectra with equivalent nuclei grouped and integrated. Quick is an instant empirical estimate (additivity, ChemDraw‑style); Advanced runs real GIAO B3LYP/6‑31G* quantum shieldings (≤22 atoms, up to a few minutes).
4Orbitals, density & ESP maps
Psi4 · HF/3‑21G
Real molecular orbitals (Psi4) — click an energy level to view that MO (HOMO‑2 … LUMO+2), map the density/ESP, and adjust the isovalue. Blue/red lobes are the orbital phases. Small molecules only.
5Conformers & dihedral scan
MMFF94
Automatic search
Generates conformers (ETKDG), ranks them by MMFF94 energy and Boltzmann‑weights the populations at 298 K.
Dihedral scan — set your own rotation
Pick a torsion and drive it through a range to map the rotational energy profile.
2D conformational map — a potential-energy surface
Scan two dihedrals at once for a Ramachandran-style energy map (e.g. pentane's two central C–C–C–C torsions).
6Reactions & transition states
GFN2‑xTB path
Watch a bond-breaking, bond-forming reaction happen step by step. MoleBench drives the reactants together along a reaction coordinate (a relaxed GFN2‑xTB scan) — the energy maximum is the approximate transition state, and the path approximates the reaction (IRC).
On your built molecule, pick the bonds to form and/or break — click two atoms in the 3D view for each. (Best for intramolecular reactions; a relaxed GFN2‑xTB scan drives them.)
Molecule library
presets
Export
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Properties computed in your browser with RDKit. Drug‑likeness rules are guidelines, not verdicts.
Chemistry calculators
The everyday math — balance equations, reaction thermodynamics (ΔH, ΔS, ΔG, K), molar mass, mole conversions, dilutions, gas laws, pH.
Equation balancer
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Type an equation with → or =, e.g. C3H8 + O2 -> CO2 + H2O.
Reaction thermodynamics — ΔH, ΔS, ΔG & K
▶
Enter a balanced reaction using species from the table (include the phase, e.g. H2O(l)). Standard values are tabulated at 298.15 K; ΔG and K are recomputed at your temperature. Show available species ▾
Molar mass & mole converter
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Handles parentheses and hydrates, e.g. Ca(OH)2, CuSO4·5H2O.
Dilution & gas law
▶
C₁V₁ = C₂V₂ — leave one box blank, it's solved.
PV = nRT — leave one box blank. R = 0.0821.
pH & Beer–Lambert
▶
pH of a strong acid/base from its concentration (mol/L).
Beer–Lambert A = ε·b·c — leave one box blank.
Simple pricing
Start free, no login. Server-side quantum calculations and the 29-lab curriculum come with a paid plan.
Free
$0 · no account
- Build & view any molecule in 3D
- Properties: MW, logP, TPSA, Lipinski
- All molar-mass / dilution / gas-law / thermo calculators
- 5 server calculations per day
Student
$10 / year
- Everything in Free, plus:
- Unlimited quantum calculations — DFT, NMR, orbitals, IR/UV-Vis, conformers, reactions & transition states, 1D/2D scans
- All 29 guided labs (incl. structural biology)
- Save molecules to your account
Pro
$120 / year
- Everything in Student, plus:
- Higher limits & priority compute for research-scale work
- Best for power users running large or frequent jobs
Teaching a class? Email contact@ochemboard.com about classroom licenses.
Questions
Is it really free to start?
Yes. Building molecules, viewing them in 3D, reading their properties, and every calculator are free forever with no account — plus 5 server-side calculations a day to try the heavier tools.
What needs a paid plan?
The quantum calculations run on our compute servers — DFT, NMR, molecular orbitals, IR/UV-Vis, conformer searches, reaction & transition-state scans — and the 29-lab curriculum. Those are part of Student and Pro.
Can I cancel?
Anytime, from Manage in the header. Plans are annual and billed securely through Stripe — no hidden auto-upgrades.
Student vs Pro — which do I need?
Student ($10/yr) covers coursework and everyday study: unlimited standard calculations and all labs. Pro ($120/yr) raises the limits and adds priority for research-scale or high-volume use.
Real chemistry, computed in your browser.
GFN2‑xTB · Hartree‑Fock · DFT (B3LYP / PBE0 / M06‑2X) · molecular orbitals · ESP maps · IR spectra — in your browser, no install. Student access is $10/year.