naphthalene+NO2+SH C10H7NO2S
B_0a006a11c0 · SMILES O=[N+]([O-])c1ccc2cccc(S)c2c1 · InChIKey TUUNEESYVDQBGV-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
36 infrared-active bands (500–3500 cm⁻¹); the strongest at 1393 cm⁻¹ (7.2 µm), 412 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)
57 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 | 54.3 | 0.01 | 91.7 | +37.4 |
| 2 | 78.0 | 0.70 | 125.6 | +47.6 |
| 3 | 138.8 | 1.98 | 150.9 | +12.2 |
| 4 | 148.0 | 0.53 | 162.5 | +14.5 |
| 5 | 190.9 | 3.48 | 211.9 | +21.1 |
| 6 | 212.1 | 15.57 | 266.2 | +54.1 |
| 7 | 268.4 | 4.92 | 289.9 | +21.5 |
| 8 | 280.0 | 2.07 | 301.3 | +21.3 |
| 9 | 329.6 | 0.56 | 336.1 | +6.5 |
| 10 | 407.8 | 1.00 | 415.6 | +7.9 |
| 11 | 422.1 | 2.27 | 431.9 | +9.9 |
| 12 | 429.6 | 1.28 | 439.8 | +10.2 |
| 13 | 496.7 | 0.45 | 510.1 | +13.4 |
| 14 | 523.2 | 0.18 | 528.0 | +4.8 |
| 15 | 545.7 | 3.53 | 555.6 | +9.9 |
| 16 | 552.2 | 3.24 | 560.2 | +8.0 |
| 17 | 629.6 | 2.08 | 641.0 | +11.4 |
| 18 | 634.0 | 3.20 | 649.2 | +15.1 |
| 19 | 687.1 | 8.31 | 693.8 | +6.7 |
| 20 | 748.3 | 8.10 | 764.7 | +16.4 |
| 21 | 769.1 | 18.86 | 783.4 | +14.3 |
| 22 | 800.5 | 13.43 | 813.2 | +12.7 |
| 23 | 807.8 | 30.56 | 819.8 | +12.0 |
| 24 | 841.6 | 1.70 | 853.2 | +11.5 |
| 25 | 860.0 | 36.67 | 875.9 | +16.0 |
| 26 | 909.2 | 20.53 | 923.4 | +14.2 |
| 27 | 919.6 | 1.74 | 943.8 | +24.2 |
| 28 | 942.8 | 4.46 | 960.0 | +17.2 |
| 29 | 946.9 | 13.94 | 977.4 | +30.5 |
| 30 | 984.0 | 1.07 | 1010.6 | +26.7 |
| 31 | 992.9 | 0.24 | 1019.9 | +27.0 |
| 32 | 1004.6 | 5.37 | 1020.7 | +16.0 |
| 33 | 1095.6 | 1.85 | 1099.5 | +3.9 |
| 34 | 1118.4 | 63.39 | 1136.4 | +18.0 |
| 35 | 1171.1 | 2.10 | 1165.7 | -5.4 |
| 36 | 1185.9 | 0.27 | 1181.5 | -4.4 |
| 37 | 1234.5 | 4.18 | 1230.5 | -4.1 |
| 38 | 1248.3 | 9.44 | 1250.4 | +2.1 |
| 39 | 1283.7 | 15.28 | 1289.6 | +5.9 |
| 40 | 1368.6 | 2.30 | 1366.3 | -2.3 |
| 41 | 1392.9 | 411.97 | 1400.3 | +7.3 |
| 42 | 1404.0 | 19.08 | 1416.3 | +12.3 |
| 43 | 1412.7 | 11.61 | 1440.4 | +27.7 |
| 44 | 1481.4 | 11.96 | 1496.6 | +15.2 |
| 45 | 1488.0 | 4.55 | 1503.8 | +15.9 |
| 46 | 1553.9 | 22.23 | 1582.7 | +28.8 |
| 47 | 1611.6 | 38.47 | 1641.1 | +29.5 |
| 48 | 1643.4 | 25.61 | 1672.4 | +29.0 |
| 49 | 1652.8 | 74.75 | 1683.8 | +31.0 |
| 50 | 1678.8 | 57.84 | 1721.7 | +42.9 |
| 51 | 2665.9 | 12.79 | 2713.8 | +47.9 |
| 52 | 3191.2 | 0.30 | 3234.1 | +42.9 |
| 53 | 3198.0 | 7.52 | 3240.6 | +42.6 |
| 54 | 3206.3 | 16.19 | 3248.7 | +42.5 |
| 55 | 3218.4 | 11.15 | 3260.8 | +42.4 |
| 56 | 3257.1 | 2.12 | 3299.4 | +42.3 |
| 57 | 3262.7 | 3.21 | 3307.3 | +44.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 15 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 02:48:16 → 2026-09-26 03:43:33, 3317 s, peak 4.39 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