naphthalene+OCH3+OCH3 C12H12O2
B_599e78bf83 · SMILES COc1ccc2cc(OC)ccc2c1 · InChIKey AHKDVDYNDXGFPP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1668 cm⁻¹ (6.0 µm), 233 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 54.8 | 2.49 | 69.7 | +14.9 |
| 2 | 78.5 | 0.12 | 103.8 | +25.2 |
| 3 | 122.6 | 6.08 | 142.8 | +20.3 |
| 4 | 159.0 | 0.78 | 165.5 | +6.5 |
| 5 | 180.7 | 0.92 | 189.0 | +8.3 |
| 6 | 214.8 | 0.42 | 230.8 | +16.1 |
| 7 | 242.4 | 4.28 | 250.1 | +7.7 |
| 8 | 250.2 | 0.23 | 265.7 | +15.5 |
| 9 | 280.3 | 0.08 | 293.0 | +12.7 |
| 10 | 313.9 | 1.16 | 317.9 | +4.0 |
| 11 | 398.4 | 0.97 | 408.1 | +9.6 |
| 12 | 400.7 | 1.77 | 412.0 | +11.3 |
| 13 | 416.0 | 0.14 | 430.5 | +14.5 |
| 14 | 472.4 | 0.71 | 476.9 | +4.5 |
| 15 | 484.8 | 7.18 | 494.1 | +9.3 |
| 16 | 534.5 | 0.46 | 538.4 | +3.9 |
| 17 | 547.3 | 1.11 | 554.2 | +6.9 |
| 18 | 582.1 | 0.00 | 591.2 | +9.0 |
| 19 | 598.8 | 32.97 | 603.7 | +4.9 |
| 20 | 668.8 | 0.66 | 685.1 | +16.4 |
| 21 | 692.0 | 8.30 | 695.5 | +3.5 |
| 22 | 753.8 | 0.15 | 770.6 | +16.8 |
| 23 | 766.7 | 0.66 | 774.2 | +7.5 |
| 24 | 807.7 | 13.02 | 824.1 | +16.5 |
| 25 | 826.6 | 8.46 | 840.1 | +13.5 |
| 26 | 847.5 | 7.48 | 856.8 | +9.3 |
| 27 | 861.2 | 29.48 | 882.3 | +21.2 |
| 28 | 885.5 | 40.93 | 905.3 | +19.7 |
| 29 | 942.7 | 0.69 | 961.1 | +18.4 |
| 30 | 951.8 | 13.83 | 975.1 | +23.3 |
| 31 | 964.2 | 0.20 | 992.0 | +27.8 |
| 32 | 982.1 | 1.40 | 993.3 | +11.3 |
| 33 | 1075.0 | 44.19 | 1093.2 | +18.2 |
| 34 | 1084.5 | 45.15 | 1102.1 | +17.6 |
| 35 | 1157.4 | 81.26 | 1158.6 | +1.1 |
| 36 | 1184.4 | 0.70 | 1177.8 | -6.6 |
| 37 | 1186.4 | 6.95 | 1189.6 | +3.2 |
| 38 | 1186.4 | 1.10 | 1191.4 | +5.0 |
| 39 | 1198.2 | 73.50 | 1192.3 | -5.9 |
| 40 | 1211.2 | 15.74 | 1213.5 | +2.3 |
| 41 | 1223.0 | 1.20 | 1227.3 | +4.3 |
| 42 | 1242.7 | 49.29 | 1251.8 | +9.0 |
| 43 | 1296.0 | 175.44 | 1299.0 | +3.0 |
| 44 | 1300.2 | 221.77 | 1306.9 | +6.7 |
| 45 | 1315.3 | 194.87 | 1328.9 | +13.6 |
| 46 | 1382.3 | 16.05 | 1389.1 | +6.8 |
| 47 | 1410.2 | 11.21 | 1402.9 | -7.3 |
| 48 | 1434.7 | 98.23 | 1439.5 | +4.8 |
| 49 | 1467.1 | 19.20 | 1487.5 | +20.4 |
| 50 | 1494.3 | 0.90 | 1500.2 | +5.9 |
| 51 | 1504.8 | 3.81 | 1509.8 | +5.0 |
| 52 | 1518.8 | 5.44 | 1526.7 | +7.9 |
| 53 | 1522.1 | 4.92 | 1530.2 | +8.1 |
| 54 | 1534.3 | 14.50 | 1544.1 | +9.8 |
| 55 | 1535.3 | 73.14 | 1545.2 | +9.9 |
| 56 | 1544.3 | 5.10 | 1561.1 | +16.8 |
| 57 | 1564.5 | 63.18 | 1592.0 | +27.6 |
| 58 | 1626.2 | 17.68 | 1658.1 | +31.9 |
| 59 | 1668.0 | 233.17 | 1695.1 | +27.1 |
| 60 | 1693.0 | 2.78 | 1738.8 | +45.9 |
| 61 | 3020.8 | 75.34 | 3057.3 | +36.5 |
| 62 | 3022.0 | 52.11 | 3058.4 | +36.4 |
| 63 | 3078.2 | 45.99 | 3126.8 | +48.6 |
| 64 | 3079.6 | 47.36 | 3128.1 | +48.5 |
| 65 | 3152.8 | 32.56 | 3196.1 | +43.2 |
| 66 | 3155.8 | 30.55 | 3198.9 | +43.1 |
| 67 | 3179.8 | 12.54 | 3224.4 | +44.6 |
| 68 | 3185.8 | 8.73 | 3229.7 | +43.9 |
| 69 | 3202.3 | 9.19 | 3246.3 | +43.9 |
| 70 | 3213.2 | 13.98 | 3257.9 | +44.7 |
| 71 | 3214.9 | 12.14 | 3258.6 | +43.7 |
| 72 | 3224.2 | 14.46 | 3269.2 | +45.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-30 10:08:44 → 2026-09-30 11:23:17, 4473 s, peak 5.27 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest