naphthalene+OCH3+vinyl C13H12O
B_6534a827b0 · SMILES C=Cc1cccc2cc(OC)ccc12 · InChIKey OMHOUBNKEGKWNI-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
51 infrared-active bands (500–3500 cm⁻¹); the strongest at 1315 cm⁻¹ (7.6 µm), 282 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 | 61.3 | 2.15 | 73.4 | +12.1 |
| 2 | 81.4 | 1.76 | 99.2 | +17.8 |
| 3 | 112.4 | 0.29 | 119.3 | +7.0 |
| 4 | 144.7 | 0.80 | 160.2 | +15.5 |
| 5 | 182.8 | 0.46 | 191.9 | +9.1 |
| 6 | 220.9 | 2.02 | 222.9 | +2.0 |
| 7 | 245.3 | 0.25 | 244.3 | -1.0 |
| 8 | 272.3 | 1.78 | 276.8 | +4.5 |
| 9 | 320.2 | 2.77 | 328.5 | +8.3 |
| 10 | 343.1 | 0.38 | 347.7 | +4.6 |
| 11 | 349.7 | 0.93 | 354.1 | +4.4 |
| 12 | 427.5 | 1.52 | 437.3 | +9.8 |
| 13 | 466.8 | 1.08 | 471.7 | +4.9 |
| 14 | 504.3 | 2.05 | 508.4 | +4.2 |
| 15 | 526.2 | 0.62 | 535.8 | +9.5 |
| 16 | 549.5 | 7.73 | 557.5 | +8.0 |
| 17 | 565.0 | 5.01 | 571.3 | +6.3 |
| 18 | 608.5 | 7.15 | 614.4 | +5.8 |
| 19 | 649.7 | 0.37 | 666.6 | +16.9 |
| 20 | 702.6 | 5.63 | 711.1 | +8.4 |
| 21 | 721.6 | 5.53 | 731.5 | +9.9 |
| 22 | 735.6 | 1.12 | 741.9 | +6.2 |
| 23 | 764.9 | 1.05 | 776.6 | +11.7 |
| 24 | 804.5 | 39.89 | 820.2 | +15.6 |
| 25 | 837.3 | 7.07 | 853.4 | +16.2 |
| 26 | 847.3 | 1.90 | 857.5 | +10.2 |
| 27 | 882.3 | 35.15 | 898.1 | +15.7 |
| 28 | 916.9 | 0.47 | 939.3 | +22.4 |
| 29 | 934.1 | 33.15 | 956.6 | +22.5 |
| 30 | 944.6 | 4.58 | 970.6 | +26.0 |
| 31 | 948.4 | 3.92 | 974.9 | +26.5 |
| 32 | 975.1 | 0.89 | 1011.1 | +36.0 |
| 33 | 1024.5 | 4.24 | 1034.4 | +9.9 |
| 34 | 1039.7 | 20.89 | 1050.5 | +10.9 |
| 35 | 1058.3 | 5.50 | 1065.3 | +7.0 |
| 36 | 1090.2 | 36.45 | 1106.2 | +16.0 |
| 37 | 1123.0 | 18.01 | 1129.3 | +6.3 |
| 38 | 1184.0 | 0.70 | 1177.7 | -6.3 |
| 39 | 1195.7 | 3.50 | 1184.5 | -11.2 |
| 40 | 1201.7 | 95.32 | 1204.5 | +2.8 |
| 41 | 1205.9 | 4.31 | 1211.9 | +6.0 |
| 42 | 1220.0 | 2.36 | 1220.5 | +0.4 |
| 43 | 1265.5 | 29.66 | 1270.3 | +4.7 |
| 44 | 1296.2 | 8.38 | 1303.7 | +7.5 |
| 45 | 1315.3 | 281.77 | 1323.6 | +8.3 |
| 46 | 1346.7 | 19.24 | 1352.3 | +5.6 |
| 47 | 1387.8 | 4.35 | 1381.0 | -6.8 |
| 48 | 1403.7 | 5.92 | 1408.3 | +4.6 |
| 49 | 1420.1 | 5.19 | 1430.0 | +9.9 |
| 50 | 1460.6 | 6.95 | 1469.5 | +8.9 |
| 51 | 1481.7 | 30.24 | 1490.5 | +8.8 |
| 52 | 1499.9 | 16.09 | 1506.8 | +6.9 |
| 53 | 1519.7 | 15.38 | 1527.3 | +7.6 |
| 54 | 1522.6 | 5.14 | 1535.4 | +12.8 |
| 55 | 1535.3 | 38.54 | 1542.2 | +6.9 |
| 56 | 1566.8 | 67.21 | 1595.7 | +28.9 |
| 57 | 1625.0 | 4.97 | 1661.9 | +36.9 |
| 58 | 1652.7 | 13.26 | 1680.2 | +27.4 |
| 59 | 1682.5 | 126.81 | 1723.9 | +41.4 |
| 60 | 1707.1 | 5.19 | 1740.5 | +33.4 |
| 61 | 3024.0 | 68.89 | 3060.1 | +36.1 |
| 62 | 3083.0 | 45.34 | 3131.2 | +48.2 |
| 63 | 3155.3 | 30.86 | 3198.5 | +43.2 |
| 64 | 3156.9 | 11.11 | 3199.2 | +42.2 |
| 65 | 3167.9 | 7.09 | 3212.3 | +44.3 |
| 66 | 3180.2 | 1.10 | 3223.9 | +43.7 |
| 67 | 3195.0 | 19.91 | 3238.7 | +43.7 |
| 68 | 3203.6 | 15.02 | 3247.4 | +43.8 |
| 69 | 3207.9 | 15.99 | 3251.4 | +43.5 |
| 70 | 3209.0 | 11.37 | 3253.6 | +44.6 |
| 71 | 3227.8 | 14.19 | 3272.8 | +44.9 |
| 72 | 3245.8 | 16.99 | 3290.3 | +44.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 13 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-hel1-18, 2026-09-30 13:15:24 → 2026-09-30 14:31:05, 4541 s, peak 5.12 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