naphthalene+vinyl+SH C12H10S
B_41b77b2d26 · SMILES C=Cc1ccc2ccccc2c1S · InChIKey VOPGGSNLTMLQDK-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 840 cm⁻¹ (11.9 µm), 38 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 | 67.3 | 0.22 | 82.7 | +15.4 |
| 2 | 102.6 | 2.06 | 128.0 | +25.4 |
| 3 | 120.1 | 1.21 | 140.5 | +20.3 |
| 4 | 174.4 | 12.48 | 214.5 | +40.1 |
| 5 | 204.9 | 0.62 | 219.1 | +14.2 |
| 6 | 219.9 | 0.70 | 234.9 | +15.0 |
| 7 | 264.9 | 5.43 | 283.7 | +18.8 |
| 8 | 320.2 | 1.49 | 347.5 | +27.4 |
| 9 | 367.8 | 1.19 | 374.3 | +6.5 |
| 10 | 393.2 | 0.03 | 400.4 | +7.2 |
| 11 | 421.9 | 0.78 | 434.1 | +12.2 |
| 12 | 427.4 | 2.76 | 436.5 | +9.2 |
| 13 | 491.6 | 0.97 | 501.2 | +9.5 |
| 14 | 539.6 | 0.69 | 544.8 | +5.1 |
| 15 | 546.8 | 5.40 | 558.8 | +12.0 |
| 16 | 577.0 | 0.87 | 583.9 | +6.9 |
| 17 | 636.1 | 2.50 | 648.8 | +12.6 |
| 18 | 669.3 | 6.36 | 677.7 | +8.4 |
| 19 | 716.7 | 1.08 | 724.0 | +7.3 |
| 20 | 723.0 | 3.80 | 731.8 | +8.8 |
| 21 | 769.7 | 25.46 | 781.9 | +12.1 |
| 22 | 796.4 | 0.75 | 815.3 | +18.8 |
| 23 | 830.5 | 4.30 | 844.3 | +13.8 |
| 24 | 840.4 | 37.93 | 856.8 | +16.4 |
| 25 | 877.2 | 3.93 | 893.2 | +16.0 |
| 26 | 886.3 | 2.98 | 905.1 | +18.8 |
| 27 | 937.1 | 31.70 | 972.4 | +35.2 |
| 28 | 955.7 | 0.79 | 988.1 | +32.5 |
| 29 | 969.3 | 0.84 | 992.0 | +22.6 |
| 30 | 974.8 | 5.87 | 1002.0 | +27.2 |
| 31 | 991.7 | 0.18 | 1018.7 | +27.0 |
| 32 | 1003.3 | 11.40 | 1022.9 | +19.6 |
| 33 | 1041.9 | 15.83 | 1057.4 | +15.5 |
| 34 | 1055.3 | 0.60 | 1065.9 | +10.6 |
| 35 | 1064.7 | 6.00 | 1078.1 | +13.4 |
| 36 | 1168.9 | 0.71 | 1171.1 | +2.2 |
| 37 | 1190.5 | 1.72 | 1179.2 | -11.3 |
| 38 | 1199.9 | 0.15 | 1205.0 | +5.2 |
| 39 | 1250.0 | 0.30 | 1241.7 | -8.3 |
| 40 | 1261.1 | 8.68 | 1277.4 | +16.3 |
| 41 | 1297.0 | 5.38 | 1308.7 | +11.7 |
| 42 | 1338.2 | 3.69 | 1348.1 | +9.9 |
| 43 | 1364.5 | 21.82 | 1374.0 | +9.5 |
| 44 | 1389.5 | 8.91 | 1392.2 | +2.8 |
| 45 | 1405.0 | 0.70 | 1412.1 | +7.1 |
| 46 | 1466.4 | 1.25 | 1476.3 | +9.9 |
| 47 | 1475.4 | 1.72 | 1485.8 | +10.4 |
| 48 | 1509.0 | 0.26 | 1525.2 | +16.2 |
| 49 | 1555.9 | 8.91 | 1583.8 | +27.8 |
| 50 | 1601.9 | 6.99 | 1635.7 | +33.8 |
| 51 | 1652.6 | 0.66 | 1681.5 | +28.8 |
| 52 | 1675.8 | 1.01 | 1720.4 | +44.6 |
| 53 | 1704.0 | 9.89 | 1739.4 | +35.4 |
| 54 | 2685.4 | 6.43 | 2733.4 | +48.0 |
| 55 | 3162.4 | 5.03 | 3202.6 | +40.2 |
| 56 | 3169.4 | 7.35 | 3215.4 | +46.1 |
| 57 | 3179.7 | 0.70 | 3223.4 | +43.7 |
| 58 | 3185.5 | 5.43 | 3229.0 | +43.5 |
| 59 | 3191.8 | 17.96 | 3235.0 | +43.1 |
| 60 | 3206.6 | 33.46 | 3249.7 | +43.2 |
| 61 | 3210.7 | 15.63 | 3254.4 | +43.7 |
| 62 | 3221.7 | 8.40 | 3267.3 | +45.6 |
| 63 | 3246.9 | 15.33 | 3291.4 | +44.5 |
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-hel1-21, 2026-09-29 14:54:55 → 2026-09-29 15:58:47, 3832 s, peak 4.71 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