naphthalene+vinyl+SH C12H10S
B_29b85ce288 · SMILES C=Cc1cccc2ccc(S)cc12 · InChIKey RKBOHANCFDYOIO-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 845 cm⁻¹ (11.8 µm), 58 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)
63 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 | 79.3 | 0.02 | 92.3 | +13.0 |
| 2 | 90.1 | 0.07 | 99.2 | +9.1 |
| 3 | 136.1 | 0.35 | 146.1 | +10.0 |
| 4 | 149.2 | 20.86 | 192.0 | +42.8 |
| 5 | 187.3 | 0.74 | 205.4 | +18.1 |
| 6 | 199.2 | 0.65 | 240.6 | +41.4 |
| 7 | 262.9 | 0.67 | 274.1 | +11.2 |
| 8 | 297.8 | 1.42 | 302.6 | +4.8 |
| 9 | 345.9 | 0.52 | 350.5 | +4.5 |
| 10 | 365.6 | 2.04 | 371.6 | +6.0 |
| 11 | 417.4 | 4.17 | 427.4 | +10.0 |
| 12 | 462.6 | 2.66 | 468.7 | +6.1 |
| 13 | 505.7 | 2.90 | 512.9 | +7.2 |
| 14 | 520.8 | 4.07 | 525.0 | +4.3 |
| 15 | 533.2 | 1.04 | 544.8 | +11.6 |
| 16 | 595.0 | 4.07 | 602.5 | +7.4 |
| 17 | 637.9 | 6.32 | 650.1 | +12.2 |
| 18 | 648.4 | 1.43 | 655.8 | +7.4 |
| 19 | 717.6 | 3.23 | 729.5 | +11.9 |
| 20 | 729.4 | 0.64 | 737.4 | +8.1 |
| 21 | 766.2 | 8.93 | 779.3 | +13.1 |
| 22 | 803.3 | 0.68 | 817.5 | +14.2 |
| 23 | 845.1 | 57.63 | 861.5 | +16.4 |
| 24 | 855.6 | 8.31 | 865.0 | +9.4 |
| 25 | 875.5 | 12.45 | 886.2 | +10.8 |
| 26 | 879.5 | 2.52 | 896.3 | +16.8 |
| 27 | 924.8 | 0.60 | 949.1 | +24.4 |
| 28 | 936.5 | 32.93 | 968.0 | +31.5 |
| 29 | 942.8 | 10.59 | 974.0 | +31.3 |
| 30 | 964.4 | 0.01 | 993.1 | +28.8 |
| 31 | 976.7 | 0.72 | 1012.6 | +35.9 |
| 32 | 1027.7 | 12.11 | 1036.7 | +9.0 |
| 33 | 1046.1 | 8.36 | 1053.5 | +7.4 |
| 34 | 1061.6 | 1.78 | 1069.9 | +8.3 |
| 35 | 1112.4 | 9.48 | 1119.1 | +6.7 |
| 36 | 1135.8 | 38.01 | 1151.5 | +15.6 |
| 37 | 1190.4 | 3.81 | 1177.1 | -13.3 |
| 38 | 1202.8 | 2.66 | 1207.3 | +4.6 |
| 39 | 1244.8 | 1.80 | 1233.1 | -11.7 |
| 40 | 1271.3 | 1.64 | 1283.3 | +12.1 |
| 41 | 1300.6 | 3.01 | 1309.5 | +8.8 |
| 42 | 1343.8 | 1.84 | 1347.4 | +3.6 |
| 43 | 1365.5 | 7.67 | 1367.0 | +1.4 |
| 44 | 1409.3 | 2.48 | 1416.5 | +7.1 |
| 45 | 1422.8 | 6.22 | 1420.7 | -2.0 |
| 46 | 1463.5 | 2.34 | 1472.3 | +8.9 |
| 47 | 1490.3 | 9.26 | 1501.5 | +11.3 |
| 48 | 1491.8 | 2.98 | 1512.5 | +20.7 |
| 49 | 1550.2 | 24.32 | 1578.1 | +27.9 |
| 50 | 1623.1 | 3.50 | 1660.8 | +37.7 |
| 51 | 1647.4 | 23.42 | 1674.4 | +27.1 |
| 52 | 1669.2 | 35.05 | 1715.7 | +46.6 |
| 53 | 1706.8 | 9.12 | 1740.2 | +33.4 |
| 54 | 2694.6 | 11.14 | 2739.3 | +44.7 |
| 55 | 3155.6 | 10.12 | 3198.7 | +43.1 |
| 56 | 3167.9 | 6.48 | 3211.0 | +43.0 |
| 57 | 3180.5 | 0.20 | 3224.8 | +44.3 |
| 58 | 3183.5 | 6.16 | 3226.6 | +43.1 |
| 59 | 3196.0 | 18.57 | 3239.5 | +43.5 |
| 60 | 3202.9 | 20.36 | 3246.2 | +43.3 |
| 61 | 3209.7 | 28.15 | 3253.2 | +43.5 |
| 62 | 3210.7 | 2.59 | 3256.7 | +46.0 |
| 63 | 3246.7 | 15.20 | 3291.1 | +44.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 14 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-hel1-14, 2026-09-29 00:51:23 → 2026-09-29 02:00:51, 4168 s, peak 4.73 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