naphthalene+NH2+SH C10H9NS
B_149d544a5c · SMILES Nc1ccc2cccc(S)c2c1 · InChIKey NSLJDNHNUHPTRB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
37 infrared-active bands (500–3500 cm⁻¹); the strongest at 606 cm⁻¹ (16.5 µm), 364 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 | 94.5 | 1.26 | 108.2 | +13.7 |
| 2 | 149.7 | 3.19 | 166.0 | +16.3 |
| 3 | 180.8 | 4.03 | 192.7 | +11.9 |
| 4 | 202.6 | 3.80 | 223.5 | +20.9 |
| 5 | 227.5 | 14.11 | 308.3 | +80.8 |
| 6 | 309.4 | 17.17 | 326.4 | +17.0 |
| 7 | 317.4 | 15.47 | 338.6 | +21.1 |
| 8 | 336.7 | 0.11 | 343.1 | +6.4 |
| 9 | 380.7 | 0.38 | 387.9 | +7.3 |
| 10 | 420.7 | 3.02 | 435.0 | +14.4 |
| 11 | 461.5 | 3.66 | 467.6 | +6.1 |
| 12 | 487.1 | 7.88 | 494.0 | +6.9 |
| 13 | 523.7 | 20.61 | 533.2 | +9.5 |
| 14 | 529.0 | 7.12 | 537.9 | +8.9 |
| 15 | 550.1 | 15.50 | 563.5 | +13.5 |
| 16 | 605.6 | 363.78 | 622.0 | +16.4 |
| 17 | 671.2 | 42.50 | 687.1 | +15.9 |
| 18 | 689.8 | 6.48 | 696.5 | +6.6 |
| 19 | 736.8 | 5.26 | 742.1 | +5.4 |
| 20 | 757.9 | 11.26 | 772.4 | +14.4 |
| 21 | 788.2 | 1.49 | 804.6 | +16.4 |
| 22 | 836.5 | 51.90 | 850.6 | +14.1 |
| 23 | 839.5 | 8.62 | 857.1 | +17.6 |
| 24 | 865.0 | 21.92 | 881.1 | +16.1 |
| 25 | 914.5 | 2.11 | 933.5 | +19.0 |
| 26 | 923.1 | 3.02 | 943.4 | +20.3 |
| 27 | 939.5 | 11.00 | 970.9 | +31.4 |
| 28 | 952.0 | 0.99 | 986.3 | +34.3 |
| 29 | 971.3 | 1.30 | 1004.9 | +33.6 |
| 30 | 1001.1 | 4.76 | 1015.1 | +14.0 |
| 31 | 1096.1 | 6.30 | 1103.5 | +7.5 |
| 32 | 1129.4 | 0.45 | 1138.8 | +9.3 |
| 33 | 1170.1 | 6.10 | 1175.1 | +5.0 |
| 34 | 1186.9 | 12.74 | 1182.1 | -4.8 |
| 35 | 1210.5 | 12.14 | 1220.2 | +9.7 |
| 36 | 1253.2 | 3.46 | 1247.4 | -5.9 |
| 37 | 1287.2 | 17.62 | 1295.6 | +8.5 |
| 38 | 1323.6 | 64.46 | 1330.3 | +6.7 |
| 39 | 1374.2 | 6.59 | 1368.3 | -5.8 |
| 40 | 1409.3 | 7.68 | 1416.2 | +6.9 |
| 41 | 1430.1 | 8.80 | 1432.4 | +2.3 |
| 42 | 1499.1 | 1.67 | 1512.2 | +13.1 |
| 43 | 1500.0 | 17.33 | 1523.7 | +23.8 |
| 44 | 1566.2 | 61.74 | 1593.7 | +27.5 |
| 45 | 1616.5 | 1.74 | 1651.3 | +34.7 |
| 46 | 1653.8 | 8.68 | 1682.4 | +28.6 |
| 47 | 1680.9 | 45.35 | 1708.4 | +27.5 |
| 48 | 1698.1 | 199.87 | 1730.0 | +31.9 |
| 49 | 2643.5 | 24.16 | 2694.1 | +50.5 |
| 50 | 3174.0 | 7.48 | 3218.3 | +44.3 |
| 51 | 3179.7 | 4.64 | 3223.6 | +43.9 |
| 52 | 3192.7 | 27.45 | 3236.6 | +43.9 |
| 53 | 3199.1 | 16.67 | 3242.5 | +43.4 |
| 54 | 3201.9 | 11.77 | 3248.1 | +46.2 |
| 55 | 3213.3 | 17.13 | 3256.2 | +43.0 |
| 56 | 3550.8 | 19.95 | 3598.6 | +47.8 |
| 57 | 3650.0 | 9.10 | 3699.5 | +49.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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 05:41:41 → 2026-09-28 06:32:49, 3067 s, peak 4.03 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