naphthalene+OH+CONH2 C11H9NO2
B_3b4bfc75db · SMILES NC(=O)c1cc2ccccc2cc1O · InChIKey NFTNTGFZYSCPSK-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1802 cm⁻¹ (5.6 µm), 337 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 | 56.1 | 7.07 | 87.7 | +31.5 |
| 2 | 80.0 | 1.97 | 97.6 | +17.6 |
| 3 | 123.2 | 0.66 | 136.3 | +13.1 |
| 4 | 159.7 | 1.59 | 168.8 | +9.2 |
| 5 | 215.3 | 4.44 | 229.5 | +14.2 |
| 6 | 285.9 | 2.96 | 293.1 | +7.2 |
| 7 | 297.5 | 2.49 | 309.4 | +11.9 |
| 8 | 323.2 | 0.76 | 328.2 | +5.1 |
| 9 | 376.9 | 75.60 | 395.3 | +18.4 |
| 10 | 390.6 | 39.57 | 434.8 | +44.2 |
| 11 | 404.7 | 162.91 | 441.0 | +36.3 |
| 12 | 435.4 | 5.55 | 447.2 | +11.8 |
| 13 | 469.7 | 12.50 | 482.5 | +12.8 |
| 14 | 490.5 | 9.18 | 496.0 | +5.5 |
| 15 | 523.2 | 8.46 | 538.5 | +15.3 |
| 16 | 551.5 | 11.49 | 564.8 | +13.3 |
| 17 | 573.1 | 31.94 | 589.1 | +16.0 |
| 18 | 590.7 | 22.07 | 604.7 | +14.0 |
| 19 | 639.4 | 2.46 | 642.3 | +2.9 |
| 20 | 670.3 | 20.94 | 683.3 | +13.0 |
| 21 | 712.7 | 18.54 | 727.7 | +15.0 |
| 22 | 758.0 | 7.30 | 766.9 | +8.8 |
| 23 | 762.0 | 18.58 | 773.4 | +11.3 |
| 24 | 770.0 | 5.85 | 783.3 | +13.2 |
| 25 | 784.0 | 9.29 | 801.9 | +17.9 |
| 26 | 835.9 | 21.06 | 848.0 | +12.0 |
| 27 | 838.7 | 13.62 | 854.2 | +15.5 |
| 28 | 877.7 | 9.71 | 896.3 | +18.6 |
| 29 | 924.7 | 2.12 | 932.3 | +7.6 |
| 30 | 931.7 | 5.12 | 949.8 | +18.1 |
| 31 | 956.8 | 6.13 | 987.9 | +31.1 |
| 32 | 987.6 | 0.00 | 1019.1 | +31.5 |
| 33 | 1051.2 | 3.49 | 1060.3 | +9.1 |
| 34 | 1081.3 | 19.80 | 1095.8 | +14.5 |
| 35 | 1113.7 | 12.85 | 1132.6 | +18.9 |
| 36 | 1168.5 | 7.05 | 1161.3 | -7.2 |
| 37 | 1186.0 | 23.89 | 1177.5 | -8.4 |
| 38 | 1211.5 | 110.33 | 1216.4 | +4.9 |
| 39 | 1223.0 | 59.80 | 1236.9 | +13.9 |
| 40 | 1261.8 | 71.04 | 1263.5 | +1.7 |
| 41 | 1300.2 | 2.63 | 1307.9 | +7.7 |
| 42 | 1334.9 | 2.69 | 1339.8 | +4.9 |
| 43 | 1363.8 | 220.75 | 1388.6 | +24.8 |
| 44 | 1381.8 | 37.68 | 1392.4 | +10.6 |
| 45 | 1412.5 | 15.05 | 1406.9 | -5.6 |
| 46 | 1429.7 | 44.31 | 1435.5 | +5.7 |
| 47 | 1496.5 | 35.87 | 1515.0 | +18.5 |
| 48 | 1524.0 | 10.22 | 1539.5 | +15.6 |
| 49 | 1571.3 | 11.99 | 1602.1 | +30.9 |
| 50 | 1624.7 | 1.95 | 1655.8 | +31.1 |
| 51 | 1639.5 | 139.94 | 1661.2 | +21.7 |
| 52 | 1661.1 | 51.76 | 1690.0 | +28.9 |
| 53 | 1686.0 | 82.94 | 1733.1 | +47.1 |
| 54 | 1801.8 | 337.00 | 1834.8 | +33.0 |
| 55 | 3160.8 | 18.87 | 3205.8 | +45.0 |
| 56 | 3177.6 | 7.13 | 3221.1 | +43.5 |
| 57 | 3181.7 | 0.40 | 3225.4 | +43.7 |
| 58 | 3192.4 | 1.51 | 3236.9 | +44.5 |
| 59 | 3195.9 | 35.12 | 3239.1 | +43.2 |
| 60 | 3209.2 | 29.84 | 3251.9 | +42.7 |
| 61 | 3571.4 | 36.62 | 3620.5 | +49.1 |
| 62 | 3695.0 | 21.85 | 3744.1 | +49.1 |
| 63 | 3743.4 | 44.13 | 3783.2 | +39.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-18, 2026-09-29 09:46:45 → 2026-09-29 10:47:07, 3622 s, peak 4.63 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