naphthalene+CH3+SH C11H10S
B_10c4719390 · SMILES Cc1c(S)ccc2ccccc12 · InChIKey MATWVBHODWNJJF-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 827 cm⁻¹ (12.1 µm), 42 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)
60 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 | 81.2 | 2.34 | 96.0 | +14.8 |
| 2 | 96.7 | 3.39 | 107.4 | +10.7 |
| 3 | 134.8 | 0.28 | 145.4 | +10.6 |
| 4 | 182.4 | 14.15 | 226.1 | +43.8 |
| 5 | 219.4 | 3.38 | 231.3 | +12.0 |
| 6 | 248.0 | 3.01 | 298.3 | +50.3 |
| 7 | 288.6 | 1.11 | 303.3 | +14.7 |
| 8 | 344.6 | 0.36 | 351.1 | +6.5 |
| 9 | 363.0 | 0.80 | 372.7 | +9.7 |
| 10 | 426.5 | 1.88 | 438.3 | +11.8 |
| 11 | 462.7 | 3.33 | 469.0 | +6.3 |
| 12 | 504.8 | 0.34 | 511.9 | +7.1 |
| 13 | 518.0 | 0.19 | 528.2 | +10.2 |
| 14 | 545.5 | 4.61 | 555.6 | +10.1 |
| 15 | 581.2 | 0.20 | 585.5 | +4.3 |
| 16 | 622.1 | 1.43 | 630.0 | +7.9 |
| 17 | 649.2 | 0.78 | 666.3 | +17.1 |
| 18 | 719.8 | 2.77 | 726.6 | +6.8 |
| 19 | 759.0 | 14.97 | 770.5 | +11.4 |
| 20 | 788.2 | 11.35 | 804.7 | +16.4 |
| 21 | 827.0 | 41.83 | 840.5 | +13.4 |
| 22 | 844.5 | 6.90 | 853.9 | +9.4 |
| 23 | 873.7 | 0.16 | 883.1 | +9.4 |
| 24 | 882.8 | 3.77 | 901.6 | +18.8 |
| 25 | 927.6 | 11.93 | 959.7 | +32.1 |
| 26 | 953.6 | 1.01 | 985.2 | +31.6 |
| 27 | 968.2 | 0.46 | 997.7 | +29.6 |
| 28 | 989.8 | 0.07 | 1020.9 | +31.2 |
| 29 | 1032.7 | 24.83 | 1043.5 | +10.8 |
| 30 | 1057.8 | 0.35 | 1067.0 | +9.1 |
| 31 | 1069.8 | 2.71 | 1074.8 | +5.0 |
| 32 | 1085.7 | 0.67 | 1095.9 | +10.2 |
| 33 | 1163.4 | 13.56 | 1158.9 | -4.5 |
| 34 | 1182.7 | 0.25 | 1188.6 | +5.9 |
| 35 | 1199.8 | 0.69 | 1197.5 | -2.3 |
| 36 | 1220.4 | 2.72 | 1219.9 | -0.5 |
| 37 | 1251.6 | 0.58 | 1254.3 | +2.7 |
| 38 | 1295.7 | 2.89 | 1305.2 | +9.5 |
| 39 | 1364.7 | 5.78 | 1365.4 | +0.7 |
| 40 | 1407.8 | 0.75 | 1414.9 | +7.1 |
| 41 | 1421.7 | 4.86 | 1426.4 | +4.7 |
| 42 | 1440.4 | 2.86 | 1452.3 | +11.9 |
| 43 | 1470.1 | 1.02 | 1484.1 | +14.0 |
| 44 | 1497.8 | 0.59 | 1511.6 | +13.8 |
| 45 | 1521.9 | 5.49 | 1528.3 | +6.4 |
| 46 | 1534.0 | 11.20 | 1542.9 | +8.9 |
| 47 | 1561.8 | 13.35 | 1588.2 | +26.5 |
| 48 | 1617.1 | 3.68 | 1651.5 | +34.5 |
| 49 | 1646.4 | 12.96 | 1676.2 | +29.9 |
| 50 | 1676.3 | 2.19 | 1720.3 | +44.0 |
| 51 | 2669.7 | 17.25 | 2717.4 | +47.7 |
| 52 | 3037.4 | 21.94 | 3077.4 | +40.0 |
| 53 | 3106.9 | 17.54 | 3156.1 | +49.2 |
| 54 | 3146.9 | 5.67 | 3196.7 | +49.8 |
| 55 | 3179.1 | 0.81 | 3222.8 | +43.7 |
| 56 | 3185.7 | 4.63 | 3229.3 | +43.6 |
| 57 | 3189.8 | 17.90 | 3233.1 | +43.2 |
| 58 | 3205.8 | 32.48 | 3249.0 | +43.1 |
| 59 | 3212.4 | 12.39 | 3255.9 | +43.5 |
| 60 | 3222.7 | 16.27 | 3267.3 | +44.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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 02:12:42 → 2026-09-28 03:13:13, 3630 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