naphthalene+COOH+CONH2 C12H9NO3
B_50e8f98271 · SMILES NC(=O)c1ccc2c(C(=O)O)cccc2c1 · InChIKey FBDADMBMPNYICE-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1375 cm⁻¹ (7.3 µm), 284 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)
69 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 | 33.4 | 0.61 | 73.8 | +40.4 |
| 2 | 55.4 | 5.05 | 85.1 | +29.8 |
| 3 | 73.4 | 2.64 | 96.5 | +23.2 |
| 4 | 119.4 | 1.19 | 135.6 | +16.2 |
| 5 | 140.1 | 1.07 | 149.5 | +9.4 |
| 6 | 219.4 | 3.06 | 228.0 | +8.6 |
| 7 | 221.6 | 8.84 | 231.2 | +9.5 |
| 8 | 240.4 | 1.40 | 253.3 | +12.9 |
| 9 | 305.2 | 0.24 | 312.6 | +7.4 |
| 10 | 367.1 | 9.51 | 375.7 | +8.6 |
| 11 | 380.8 | 0.73 | 385.3 | +4.5 |
| 12 | 406.7 | 4.84 | 420.8 | +14.1 |
| 13 | 428.3 | 117.97 | 446.8 | +18.5 |
| 14 | 455.7 | 50.90 | 473.7 | +18.0 |
| 15 | 487.1 | 22.88 | 497.0 | +9.9 |
| 16 | 515.6 | 0.33 | 528.9 | +13.4 |
| 17 | 534.3 | 1.21 | 541.6 | +7.3 |
| 18 | 556.8 | 7.94 | 565.7 | +8.9 |
| 19 | 564.4 | 32.03 | 578.6 | +14.3 |
| 20 | 595.8 | 35.99 | 605.9 | +10.2 |
| 21 | 616.5 | 100.29 | 642.8 | +26.3 |
| 22 | 644.0 | 45.60 | 653.1 | +9.1 |
| 23 | 651.5 | 11.99 | 674.5 | +23.0 |
| 24 | 695.8 | 45.44 | 706.1 | +10.3 |
| 25 | 732.8 | 13.04 | 741.9 | +9.1 |
| 26 | 752.9 | 1.91 | 764.1 | +11.2 |
| 27 | 762.7 | 43.77 | 782.0 | +19.3 |
| 28 | 790.1 | 51.15 | 803.4 | +13.4 |
| 29 | 833.2 | 4.43 | 846.2 | +13.0 |
| 30 | 842.8 | 0.64 | 850.1 | +7.3 |
| 31 | 882.4 | 17.34 | 894.9 | +12.5 |
| 32 | 911.4 | 8.66 | 931.7 | +20.3 |
| 33 | 926.4 | 3.00 | 938.5 | +12.1 |
| 34 | 954.2 | 0.63 | 977.7 | +23.5 |
| 35 | 991.3 | 0.86 | 1017.2 | +25.9 |
| 36 | 1008.2 | 30.99 | 1019.5 | +11.3 |
| 37 | 1016.0 | 0.07 | 1041.8 | +25.9 |
| 38 | 1101.0 | 11.89 | 1115.9 | +14.9 |
| 39 | 1115.0 | 1.98 | 1124.3 | +9.3 |
| 40 | 1141.3 | 48.98 | 1150.8 | +9.5 |
| 41 | 1163.4 | 218.91 | 1169.4 | +6.0 |
| 42 | 1191.4 | 20.14 | 1193.3 | +1.8 |
| 43 | 1208.6 | 195.42 | 1227.3 | +18.7 |
| 44 | 1239.2 | 19.06 | 1232.1 | -7.0 |
| 45 | 1248.7 | 19.73 | 1258.6 | +10.0 |
| 46 | 1303.0 | 4.67 | 1310.4 | +7.4 |
| 47 | 1368.5 | 72.72 | 1370.7 | +2.2 |
| 48 | 1375.4 | 284.08 | 1391.2 | +15.8 |
| 49 | 1399.1 | 1.98 | 1405.7 | +6.5 |
| 50 | 1408.9 | 6.83 | 1418.2 | +9.3 |
| 51 | 1409.9 | 15.77 | 1423.6 | +13.7 |
| 52 | 1475.0 | 28.37 | 1493.1 | +18.1 |
| 53 | 1511.8 | 5.15 | 1527.8 | +16.0 |
| 54 | 1554.7 | 21.34 | 1586.6 | +31.9 |
| 55 | 1626.2 | 23.65 | 1659.5 | +33.3 |
| 56 | 1645.8 | 150.00 | 1664.0 | +18.3 |
| 57 | 1650.3 | 4.28 | 1677.6 | +27.3 |
| 58 | 1678.0 | 19.80 | 1723.3 | +45.3 |
| 59 | 1788.5 | 272.52 | 1821.5 | +33.0 |
| 60 | 1805.9 | 251.65 | 1840.7 | +34.8 |
| 61 | 3182.5 | 0.86 | 3226.6 | +44.1 |
| 62 | 3187.9 | 12.91 | 3232.7 | +44.9 |
| 63 | 3208.7 | 20.42 | 3251.1 | +42.4 |
| 64 | 3225.0 | 1.98 | 3267.8 | +42.9 |
| 65 | 3245.3 | 1.26 | 3288.7 | +43.4 |
| 66 | 3274.0 | 6.67 | 3318.2 | +44.2 |
| 67 | 3574.5 | 38.17 | 3623.1 | +48.6 |
| 68 | 3692.5 | 24.73 | 3741.2 | +48.7 |
| 69 | 3701.4 | 89.29 | 3741.5 | +40.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 4 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-hel1-14, 2026-09-30 05:19:16 → 2026-09-30 06:59:21, 6004 s, peak 5.79 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