naphthalene+NH2+OCH3 C11H11NO
B_83814154cc · SMILES COc1ccc2c(N)cccc2c1 · InChIKey CMKNPNIVLBZAPR-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1320 cm⁻¹ (7.6 µm), 176 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 | 64.8 | 3.89 | 89.2 | +24.4 |
| 2 | 112.8 | 0.65 | 127.1 | +14.3 |
| 3 | 149.7 | 0.83 | 165.3 | +15.6 |
| 4 | 193.2 | 1.13 | 200.1 | +6.9 |
| 5 | 239.6 | 1.27 | 254.2 | +14.6 |
| 6 | 259.0 | 3.16 | 268.4 | +9.5 |
| 7 | 296.4 | 14.67 | 312.6 | +16.2 |
| 8 | 317.9 | 5.97 | 331.1 | +13.3 |
| 9 | 337.0 | 20.20 | 354.2 | +17.2 |
| 10 | 353.1 | 0.43 | 363.5 | +10.4 |
| 11 | 436.4 | 6.07 | 447.5 | +11.0 |
| 12 | 474.1 | 0.25 | 481.1 | +7.0 |
| 13 | 499.3 | 3.22 | 504.1 | +4.9 |
| 14 | 521.5 | 0.50 | 530.4 | +8.9 |
| 15 | 556.3 | 13.60 | 562.5 | +6.2 |
| 16 | 586.3 | 2.83 | 590.8 | +4.5 |
| 17 | 602.0 | 46.05 | 617.1 | +15.1 |
| 18 | 651.2 | 6.33 | 667.2 | +16.0 |
| 19 | 698.7 | 76.03 | 705.6 | +6.9 |
| 20 | 705.2 | 162.41 | 719.2 | +14.0 |
| 21 | 745.1 | 23.69 | 752.9 | +7.8 |
| 22 | 752.1 | 3.92 | 766.7 | +14.6 |
| 23 | 789.4 | 74.11 | 804.0 | +14.6 |
| 24 | 823.6 | 9.70 | 838.3 | +14.7 |
| 25 | 850.9 | 16.38 | 865.3 | +14.4 |
| 26 | 861.1 | 13.19 | 883.4 | +22.3 |
| 27 | 889.4 | 24.47 | 911.6 | +22.2 |
| 28 | 934.9 | 0.36 | 959.2 | +24.3 |
| 29 | 954.3 | 5.79 | 967.5 | +13.3 |
| 30 | 959.0 | 0.66 | 988.7 | +29.7 |
| 31 | 1044.6 | 16.16 | 1056.8 | +12.2 |
| 32 | 1084.2 | 24.29 | 1100.8 | +16.5 |
| 33 | 1119.5 | 28.65 | 1130.1 | +10.6 |
| 34 | 1159.2 | 7.15 | 1147.2 | -12.0 |
| 35 | 1184.0 | 0.69 | 1192.3 | +8.3 |
| 36 | 1195.7 | 19.36 | 1197.0 | +1.3 |
| 37 | 1201.2 | 89.03 | 1209.6 | +8.4 |
| 38 | 1213.4 | 0.72 | 1218.4 | +4.9 |
| 39 | 1228.3 | 9.05 | 1223.7 | -4.6 |
| 40 | 1278.0 | 48.54 | 1277.3 | -0.7 |
| 41 | 1320.1 | 175.86 | 1325.2 | +5.1 |
| 42 | 1321.7 | 105.96 | 1335.5 | +13.8 |
| 43 | 1404.8 | 5.54 | 1395.2 | -9.7 |
| 44 | 1416.5 | 2.07 | 1422.7 | +6.2 |
| 45 | 1428.2 | 55.42 | 1439.7 | +11.5 |
| 46 | 1489.8 | 66.83 | 1500.5 | +10.8 |
| 47 | 1500.0 | 12.45 | 1512.9 | +13.0 |
| 48 | 1522.2 | 6.27 | 1531.2 | +9.0 |
| 49 | 1522.9 | 27.72 | 1537.5 | +14.6 |
| 50 | 1535.9 | 28.90 | 1544.9 | +9.0 |
| 51 | 1571.4 | 39.33 | 1599.5 | +28.1 |
| 52 | 1630.1 | 58.20 | 1661.8 | +31.7 |
| 53 | 1657.9 | 25.21 | 1683.5 | +25.6 |
| 54 | 1684.8 | 144.41 | 1715.8 | +30.9 |
| 55 | 1698.8 | 93.44 | 1731.0 | +32.2 |
| 56 | 3022.6 | 69.46 | 3058.9 | +36.3 |
| 57 | 3080.8 | 46.81 | 3129.3 | +48.5 |
| 58 | 3153.8 | 30.68 | 3197.1 | +43.3 |
| 59 | 3170.3 | 15.96 | 3214.6 | +44.2 |
| 60 | 3185.2 | 15.18 | 3229.2 | +44.0 |
| 61 | 3195.8 | 9.81 | 3241.8 | +45.9 |
| 62 | 3201.3 | 22.09 | 3245.5 | +44.1 |
| 63 | 3204.4 | 17.51 | 3247.4 | +43.0 |
| 64 | 3226.3 | 14.04 | 3271.6 | +45.3 |
| 65 | 3534.5 | 4.62 | 3584.5 | +50.0 |
| 66 | 3627.5 | 6.61 | 3679.2 | +51.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-30 13:08:41 → 2026-09-30 14:06:18, 3457 s, peak 4.53 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