naphthalene+OCH3+NO2 C11H9NO3
B_4fc228d7eb · SMILES COc1ccc2c([N+](=O)[O-])cccc2c1 · InChIKey ZXCAQIAMTBQFGZ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1384 cm⁻¹ (7.2 µm), 303 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 | 50.5 | 0.22 | 72.1 | +21.7 |
| 2 | 62.5 | 0.25 | 120.9 | +58.3 |
| 3 | 120.5 | 5.26 | 135.7 | +15.1 |
| 4 | 139.5 | 0.71 | 153.4 | +13.9 |
| 5 | 173.5 | 0.13 | 184.1 | +10.7 |
| 6 | 220.2 | 0.57 | 223.7 | +3.5 |
| 7 | 232.4 | 4.19 | 234.9 | +2.5 |
| 8 | 241.8 | 0.19 | 242.0 | +0.2 |
| 9 | 323.4 | 1.23 | 332.8 | +9.4 |
| 10 | 350.1 | 1.98 | 363.8 | +13.7 |
| 11 | 375.4 | 1.43 | 382.4 | +7.0 |
| 12 | 414.9 | 0.34 | 428.5 | +13.6 |
| 13 | 437.9 | 4.86 | 443.3 | +5.4 |
| 14 | 482.9 | 2.79 | 490.6 | +7.7 |
| 15 | 517.8 | 5.72 | 527.2 | +9.5 |
| 16 | 535.4 | 0.68 | 543.4 | +8.0 |
| 17 | 552.6 | 0.74 | 561.8 | +9.2 |
| 18 | 605.1 | 4.46 | 614.8 | +9.6 |
| 19 | 647.5 | 0.11 | 660.9 | +13.4 |
| 20 | 677.5 | 16.44 | 684.4 | +6.9 |
| 21 | 714.8 | 3.82 | 720.2 | +5.4 |
| 22 | 749.2 | 6.55 | 767.7 | +18.5 |
| 23 | 756.2 | 14.01 | 772.8 | +16.6 |
| 24 | 802.4 | 21.69 | 813.9 | +11.6 |
| 25 | 814.3 | 5.42 | 831.0 | +16.8 |
| 26 | 850.8 | 42.36 | 864.8 | +14.0 |
| 27 | 863.0 | 24.46 | 879.8 | +16.8 |
| 28 | 868.5 | 17.40 | 883.1 | +14.6 |
| 29 | 940.0 | 1.12 | 962.6 | +22.6 |
| 30 | 964.5 | 18.43 | 976.7 | +12.2 |
| 31 | 985.2 | 1.16 | 1012.3 | +27.2 |
| 32 | 985.4 | 0.50 | 1014.9 | +29.4 |
| 33 | 1012.2 | 4.71 | 1026.5 | +14.2 |
| 34 | 1077.1 | 76.11 | 1097.1 | +19.9 |
| 35 | 1111.8 | 2.38 | 1117.0 | +5.1 |
| 36 | 1172.4 | 27.82 | 1177.4 | +5.0 |
| 37 | 1185.3 | 0.80 | 1186.7 | +1.4 |
| 38 | 1191.5 | 0.20 | 1188.2 | -3.3 |
| 39 | 1214.0 | 29.51 | 1211.1 | -2.9 |
| 40 | 1223.7 | 8.26 | 1230.5 | +6.8 |
| 41 | 1237.1 | 33.85 | 1237.8 | +0.6 |
| 42 | 1284.1 | 99.37 | 1289.7 | +5.6 |
| 43 | 1310.2 | 164.82 | 1318.0 | +7.8 |
| 44 | 1383.6 | 302.96 | 1395.6 | +12.0 |
| 45 | 1394.4 | 11.83 | 1411.1 | +16.7 |
| 46 | 1410.3 | 32.15 | 1419.3 | +9.0 |
| 47 | 1425.9 | 29.27 | 1438.2 | +12.3 |
| 48 | 1476.2 | 38.31 | 1493.1 | +16.9 |
| 49 | 1491.6 | 53.64 | 1496.2 | +4.5 |
| 50 | 1520.3 | 6.77 | 1523.8 | +3.5 |
| 51 | 1524.7 | 65.80 | 1538.2 | +13.5 |
| 52 | 1533.4 | 26.76 | 1539.1 | +5.7 |
| 53 | 1560.0 | 41.47 | 1590.8 | +30.8 |
| 54 | 1616.5 | 123.96 | 1642.6 | +26.1 |
| 55 | 1627.7 | 25.71 | 1658.5 | +30.8 |
| 56 | 1667.4 | 112.69 | 1695.3 | +27.8 |
| 57 | 1682.7 | 67.24 | 1726.1 | +43.4 |
| 58 | 3029.8 | 46.71 | 3065.3 | +35.6 |
| 59 | 3090.6 | 39.40 | 3138.2 | +47.6 |
| 60 | 3164.6 | 25.01 | 3207.3 | +42.7 |
| 61 | 3188.0 | 4.86 | 3231.3 | +43.3 |
| 62 | 3212.9 | 15.90 | 3255.2 | +42.3 |
| 63 | 3215.6 | 4.08 | 3258.2 | +42.6 |
| 64 | 3220.6 | 11.22 | 3265.3 | +44.6 |
| 65 | 3252.8 | 1.12 | 3295.7 | +42.8 |
| 66 | 3277.9 | 2.73 | 3322.2 | +44.3 |
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, 2026-09-29 20:24:10 → 2026-09-29 21:39:45, 4535 s, peak 5.16 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