naphthalene+OCH3+CONH2 C12H11NO2
B_1076fd0549 · SMILES COc1cccc2ccc(C(N)=O)cc12 · InChIKey IPQIPOVUVFGLQJ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 1786 cm⁻¹ (5.6 µm), 247 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 | 57.2 | 10.47 | 89.1 | +31.9 |
| 2 | 77.0 | 0.74 | 93.4 | +16.4 |
| 3 | 88.8 | 2.21 | 120.2 | +31.3 |
| 4 | 128.8 | 3.16 | 138.2 | +9.4 |
| 5 | 183.1 | 2.89 | 195.2 | +12.0 |
| 6 | 188.5 | 0.20 | 204.2 | +15.8 |
| 7 | 234.2 | 3.67 | 245.7 | +11.6 |
| 8 | 253.9 | 1.12 | 274.8 | +20.9 |
| 9 | 302.1 | 1.70 | 314.2 | +12.1 |
| 10 | 323.9 | 0.16 | 327.9 | +3.9 |
| 11 | 334.1 | 1.89 | 342.0 | +7.9 |
| 12 | 428.8 | 86.00 | 441.0 | +12.2 |
| 13 | 434.6 | 90.86 | 458.4 | +23.8 |
| 14 | 451.7 | 11.60 | 465.1 | +13.3 |
| 15 | 479.9 | 27.45 | 493.4 | +13.5 |
| 16 | 517.5 | 4.42 | 521.3 | +3.8 |
| 17 | 533.0 | 1.17 | 542.4 | +9.4 |
| 18 | 562.1 | 37.29 | 574.4 | +12.3 |
| 19 | 575.5 | 23.45 | 585.3 | +9.9 |
| 20 | 590.3 | 18.85 | 600.8 | +10.5 |
| 21 | 618.0 | 4.70 | 624.5 | +6.5 |
| 22 | 665.1 | 13.03 | 680.7 | +15.6 |
| 23 | 700.2 | 21.40 | 708.8 | +8.6 |
| 24 | 735.5 | 13.62 | 742.8 | +7.3 |
| 25 | 758.2 | 5.84 | 766.0 | +7.8 |
| 26 | 770.0 | 39.77 | 784.8 | +14.8 |
| 27 | 806.0 | 21.78 | 822.2 | +16.3 |
| 28 | 848.1 | 32.81 | 863.8 | +15.8 |
| 29 | 867.7 | 1.64 | 874.9 | +7.2 |
| 30 | 876.6 | 2.17 | 894.5 | +17.9 |
| 31 | 902.8 | 0.45 | 912.9 | +10.1 |
| 32 | 960.3 | 1.70 | 980.5 | +20.2 |
| 33 | 967.0 | 5.04 | 992.6 | +25.6 |
| 34 | 971.8 | 1.01 | 1002.4 | +30.5 |
| 35 | 1026.8 | 22.44 | 1039.6 | +12.8 |
| 36 | 1103.1 | 6.94 | 1107.9 | +4.8 |
| 37 | 1107.0 | 22.69 | 1123.0 | +16.0 |
| 38 | 1121.6 | 23.46 | 1134.7 | +13.0 |
| 39 | 1159.3 | 55.62 | 1166.2 | +6.9 |
| 40 | 1185.0 | 0.90 | 1180.9 | -4.1 |
| 41 | 1191.7 | 3.23 | 1194.5 | +2.8 |
| 42 | 1208.3 | 0.42 | 1214.6 | +6.4 |
| 43 | 1230.4 | 2.62 | 1234.1 | +3.7 |
| 44 | 1253.9 | 3.10 | 1244.9 | -9.0 |
| 45 | 1276.3 | 93.73 | 1280.3 | +4.0 |
| 46 | 1312.7 | 146.35 | 1320.0 | +7.3 |
| 47 | 1360.9 | 233.83 | 1364.1 | +3.1 |
| 48 | 1381.3 | 129.18 | 1400.6 | +19.3 |
| 49 | 1420.7 | 10.25 | 1423.3 | +2.6 |
| 50 | 1424.6 | 75.10 | 1427.1 | +2.5 |
| 51 | 1482.8 | 39.15 | 1494.2 | +11.4 |
| 52 | 1498.0 | 11.30 | 1510.3 | +12.2 |
| 53 | 1515.9 | 38.30 | 1531.3 | +15.4 |
| 54 | 1520.3 | 6.05 | 1532.9 | +12.6 |
| 55 | 1535.0 | 14.26 | 1544.8 | +9.8 |
| 56 | 1560.5 | 6.93 | 1587.8 | +27.2 |
| 57 | 1624.9 | 65.40 | 1655.8 | +30.9 |
| 58 | 1646.1 | 160.07 | 1663.8 | +17.7 |
| 59 | 1656.3 | 21.42 | 1684.2 | +27.9 |
| 60 | 1680.4 | 54.40 | 1728.1 | +47.8 |
| 61 | 1786.2 | 246.53 | 1817.0 | +30.8 |
| 62 | 3029.5 | 60.63 | 3065.4 | +35.9 |
| 63 | 3090.5 | 39.99 | 3138.6 | +48.1 |
| 64 | 3163.3 | 18.93 | 3206.3 | +43.0 |
| 65 | 3181.6 | 5.75 | 3225.9 | +44.4 |
| 66 | 3185.5 | 1.18 | 3228.6 | +43.1 |
| 67 | 3201.2 | 17.33 | 3245.3 | +44.1 |
| 68 | 3203.4 | 37.18 | 3247.0 | +43.6 |
| 69 | 3230.5 | 13.29 | 3274.4 | +43.9 |
| 70 | 3248.8 | 1.11 | 3292.7 | +43.9 |
| 71 | 3574.0 | 36.49 | 3622.9 | +48.9 |
| 72 | 3691.8 | 24.40 | 3741.1 | +49.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-26 19:26:46 → 2026-09-26 20:51:27, 5080 s, peak 5.53 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