naphthalene+OH+CONH2 C11H9NO2
B_363f72270b · SMILES NC(=O)c1ccc2ccc(O)cc2c1 · InChIKey RRJRVQAZEMWLBA-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1366 cm⁻¹ (7.3 µm), 322 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)
63 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 | 58.3 | 7.86 | 84.8 | +26.5 |
| 2 | 89.3 | 1.96 | 106.1 | +16.7 |
| 3 | 131.4 | 1.16 | 142.5 | +11.1 |
| 4 | 153.1 | 4.95 | 161.8 | +8.7 |
| 5 | 240.3 | 3.03 | 252.8 | +12.5 |
| 6 | 297.9 | 0.57 | 306.6 | +8.6 |
| 7 | 307.9 | 0.63 | 319.4 | +11.4 |
| 8 | 322.9 | 0.51 | 327.2 | +4.3 |
| 9 | 393.9 | 118.41 | 423.5 | +29.5 |
| 10 | 411.4 | 10.83 | 439.1 | +27.6 |
| 11 | 422.5 | 172.96 | 446.6 | +24.2 |
| 12 | 433.7 | 5.60 | 464.2 | +30.4 |
| 13 | 468.5 | 44.89 | 475.4 | +6.9 |
| 14 | 484.5 | 9.89 | 490.1 | +5.6 |
| 15 | 507.8 | 10.81 | 518.4 | +10.6 |
| 16 | 545.2 | 22.64 | 559.4 | +14.2 |
| 17 | 573.8 | 11.22 | 583.7 | +9.9 |
| 18 | 607.8 | 32.12 | 621.8 | +13.9 |
| 19 | 647.7 | 4.58 | 651.6 | +3.9 |
| 20 | 651.0 | 2.63 | 664.1 | +13.1 |
| 21 | 689.8 | 37.97 | 697.1 | +7.3 |
| 22 | 750.8 | 21.15 | 764.9 | +14.0 |
| 23 | 773.6 | 7.60 | 786.1 | +12.5 |
| 24 | 782.1 | 4.35 | 791.5 | +9.4 |
| 25 | 791.0 | 1.60 | 800.1 | +9.1 |
| 26 | 818.7 | 4.73 | 833.3 | +14.6 |
| 27 | 838.1 | 28.70 | 858.0 | +19.9 |
| 28 | 860.2 | 30.22 | 875.0 | +14.8 |
| 29 | 944.8 | 13.37 | 963.8 | +19.0 |
| 30 | 957.4 | 1.44 | 975.0 | +17.7 |
| 31 | 967.0 | 2.46 | 985.3 | +18.2 |
| 32 | 969.0 | 1.00 | 993.8 | +24.8 |
| 33 | 984.9 | 1.09 | 997.9 | +13.0 |
| 34 | 1106.9 | 4.89 | 1120.0 | +13.1 |
| 35 | 1128.5 | 6.13 | 1140.2 | +11.7 |
| 36 | 1160.6 | 9.13 | 1162.0 | +1.5 |
| 37 | 1187.3 | 5.37 | 1166.7 | -20.6 |
| 38 | 1206.1 | 173.88 | 1209.3 | +3.1 |
| 39 | 1223.9 | 100.72 | 1243.3 | +19.4 |
| 40 | 1263.8 | 0.44 | 1264.4 | +0.7 |
| 41 | 1296.9 | 4.90 | 1305.2 | +8.3 |
| 42 | 1314.3 | 76.71 | 1317.9 | +3.6 |
| 43 | 1365.5 | 322.10 | 1380.1 | +14.5 |
| 44 | 1393.8 | 18.59 | 1399.5 | +5.7 |
| 45 | 1423.9 | 33.63 | 1429.5 | +5.6 |
| 46 | 1433.8 | 24.55 | 1435.3 | +1.5 |
| 47 | 1485.8 | 21.67 | 1508.2 | +22.4 |
| 48 | 1522.3 | 13.46 | 1538.6 | +16.3 |
| 49 | 1575.1 | 27.92 | 1602.8 | +27.7 |
| 50 | 1629.9 | 14.49 | 1661.5 | +31.6 |
| 51 | 1646.2 | 154.49 | 1663.1 | +16.9 |
| 52 | 1663.8 | 91.51 | 1694.8 | +31.0 |
| 53 | 1687.0 | 95.08 | 1733.2 | +46.2 |
| 54 | 1785.4 | 236.99 | 1816.5 | +31.2 |
| 55 | 3169.8 | 18.11 | 3214.0 | +44.2 |
| 56 | 3180.6 | 4.06 | 3225.0 | +44.3 |
| 57 | 3188.3 | 11.48 | 3231.3 | +43.0 |
| 58 | 3203.5 | 20.74 | 3248.1 | +44.6 |
| 59 | 3212.4 | 0.72 | 3256.5 | +44.1 |
| 60 | 3218.9 | 9.15 | 3261.6 | +42.7 |
| 61 | 3576.9 | 38.08 | 3625.7 | +48.8 |
| 62 | 3695.5 | 26.35 | 3744.7 | +49.2 |
| 63 | 3745.7 | 47.86 | 3785.1 | +39.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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-hel1-16, 2026-09-29 02:34:08 → 2026-09-29 03:33:51, 3582 s, peak 4.52 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