naphthalene+NH2+OCH3 C11H11NO
B_1d4b64812d · SMILES COc1cccc2c(N)cccc12 · InChIKey UTVXWNASWNYGPB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 715 cm⁻¹ (14.0 µm), 212 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)
66 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 | 72.1 | 3.57 | 93.0 | +20.9 |
| 2 | 114.2 | 2.38 | 139.4 | +25.2 |
| 3 | 175.3 | 1.07 | 192.9 | +17.6 |
| 4 | 199.6 | 0.87 | 209.8 | +10.2 |
| 5 | 213.9 | 2.41 | 230.1 | +16.2 |
| 6 | 261.7 | 3.98 | 284.3 | +22.5 |
| 7 | 293.7 | 13.22 | 307.1 | +13.4 |
| 8 | 311.0 | 8.46 | 325.1 | +14.1 |
| 9 | 342.3 | 11.17 | 355.1 | +12.9 |
| 10 | 350.9 | 1.30 | 356.9 | +5.9 |
| 11 | 471.1 | 1.01 | 475.2 | +4.2 |
| 12 | 476.5 | 0.41 | 490.2 | +13.7 |
| 13 | 514.5 | 3.43 | 520.7 | +6.2 |
| 14 | 521.2 | 14.98 | 532.5 | +11.3 |
| 15 | 538.8 | 6.82 | 545.0 | +6.2 |
| 16 | 579.1 | 5.28 | 585.6 | +6.6 |
| 17 | 601.1 | 0.36 | 615.0 | +13.9 |
| 18 | 662.7 | 111.15 | 676.5 | +13.9 |
| 19 | 683.5 | 6.19 | 692.4 | +9.0 |
| 20 | 715.0 | 212.10 | 728.0 | +13.0 |
| 21 | 736.3 | 7.03 | 746.4 | +10.1 |
| 22 | 788.2 | 95.70 | 799.9 | +11.7 |
| 23 | 796.1 | 5.18 | 803.5 | +7.4 |
| 24 | 829.5 | 12.28 | 847.8 | +18.2 |
| 25 | 865.4 | 3.63 | 879.4 | +14.0 |
| 26 | 871.0 | 1.81 | 889.7 | +18.8 |
| 27 | 874.9 | 8.50 | 901.5 | +26.6 |
| 28 | 924.6 | 5.43 | 935.3 | +10.7 |
| 29 | 949.7 | 0.97 | 985.6 | +36.0 |
| 30 | 960.6 | 0.44 | 995.8 | +35.2 |
| 31 | 1067.1 | 31.36 | 1081.6 | +14.5 |
| 32 | 1109.7 | 38.12 | 1110.3 | +0.6 |
| 33 | 1111.0 | 37.49 | 1125.3 | +14.3 |
| 34 | 1152.1 | 17.60 | 1155.2 | +3.0 |
| 35 | 1185.9 | 0.87 | 1195.5 | +9.6 |
| 36 | 1194.4 | 6.50 | 1196.4 | +2.0 |
| 37 | 1211.5 | 0.18 | 1214.7 | +3.3 |
| 38 | 1220.0 | 2.35 | 1226.1 | +6.1 |
| 39 | 1234.2 | 9.81 | 1236.7 | +2.5 |
| 40 | 1254.2 | 18.87 | 1250.1 | -4.1 |
| 41 | 1299.5 | 159.20 | 1315.3 | +15.8 |
| 42 | 1323.1 | 47.28 | 1330.0 | +6.9 |
| 43 | 1398.8 | 13.02 | 1388.4 | -10.4 |
| 44 | 1416.8 | 1.26 | 1425.9 | +9.1 |
| 45 | 1459.4 | 186.79 | 1470.0 | +10.6 |
| 46 | 1479.3 | 5.75 | 1490.2 | +10.8 |
| 47 | 1500.5 | 1.70 | 1511.0 | +10.5 |
| 48 | 1517.0 | 3.41 | 1532.9 | +15.9 |
| 49 | 1519.8 | 5.34 | 1533.7 | +13.9 |
| 50 | 1535.8 | 37.15 | 1546.4 | +10.6 |
| 51 | 1572.3 | 110.65 | 1601.6 | +29.4 |
| 52 | 1639.5 | 7.92 | 1671.3 | +31.8 |
| 53 | 1651.0 | 44.79 | 1674.1 | +23.1 |
| 54 | 1676.7 | 9.32 | 1714.3 | +37.6 |
| 55 | 1698.5 | 92.60 | 1724.4 | +25.8 |
| 56 | 3025.2 | 64.04 | 3061.6 | +36.4 |
| 57 | 3084.0 | 43.34 | 3132.5 | +48.5 |
| 58 | 3155.8 | 24.91 | 3199.1 | +43.3 |
| 59 | 3168.3 | 22.65 | 3212.8 | +44.5 |
| 60 | 3187.5 | 8.33 | 3231.5 | +44.0 |
| 61 | 3193.2 | 27.18 | 3236.8 | +43.6 |
| 62 | 3211.1 | 22.16 | 3256.6 | +45.5 |
| 63 | 3227.4 | 15.15 | 3272.3 | +44.9 |
| 64 | 3239.1 | 6.07 | 3283.4 | +44.3 |
| 65 | 3536.3 | 4.57 | 3586.4 | +50.1 |
| 66 | 3629.9 | 7.38 | 3681.5 | +51.6 |
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-hel1-21, 2026-09-28 18:28:44 → 2026-09-28 19:26:37, 3472 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