naphthalene+CONH2+SH C11H9NOS
B_429fcf061e · SMILES NC(=O)c1cccc2c(S)cccc12 · InChIKey GSNXJJNRQGCYNW-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1777 cm⁻¹ (5.6 µm), 236 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 | 58.6 | 0.80 | 72.3 | +13.6 |
| 2 | 67.7 | 5.16 | 96.5 | +28.8 |
| 3 | 155.6 | 2.28 | 170.2 | +14.6 |
| 4 | 174.3 | 6.20 | 187.3 | +13.1 |
| 5 | 179.7 | 3.42 | 197.4 | +17.7 |
| 6 | 197.7 | 11.80 | 231.3 | +33.7 |
| 7 | 236.8 | 3.67 | 245.1 | +8.3 |
| 8 | 240.3 | 4.00 | 292.0 | +51.7 |
| 9 | 335.9 | 1.01 | 343.1 | +7.2 |
| 10 | 375.6 | 18.31 | 382.9 | +7.3 |
| 11 | 399.9 | 173.70 | 410.5 | +10.6 |
| 12 | 404.1 | 14.60 | 425.9 | +21.8 |
| 13 | 435.2 | 4.86 | 445.0 | +9.8 |
| 14 | 481.2 | 2.51 | 492.8 | +11.6 |
| 15 | 510.1 | 2.77 | 516.7 | +6.5 |
| 16 | 528.4 | 3.24 | 539.7 | +11.3 |
| 17 | 552.6 | 4.03 | 560.3 | +7.7 |
| 18 | 580.6 | 16.75 | 595.0 | +14.4 |
| 19 | 595.7 | 1.86 | 605.8 | +10.2 |
| 20 | 629.9 | 31.39 | 640.5 | +10.5 |
| 21 | 660.6 | 18.62 | 675.2 | +14.7 |
| 22 | 756.2 | 2.29 | 765.1 | +9.0 |
| 23 | 771.8 | 14.50 | 788.2 | +16.4 |
| 24 | 786.3 | 1.80 | 796.4 | +10.1 |
| 25 | 812.0 | 0.54 | 820.3 | +8.3 |
| 26 | 817.4 | 68.29 | 829.6 | +12.2 |
| 27 | 844.6 | 1.04 | 863.2 | +18.7 |
| 28 | 858.5 | 1.22 | 867.9 | +9.4 |
| 29 | 924.0 | 8.71 | 946.1 | +22.1 |
| 30 | 945.1 | 0.42 | 965.5 | +20.4 |
| 31 | 947.6 | 6.46 | 974.5 | +26.9 |
| 32 | 988.6 | 0.83 | 1017.2 | +28.5 |
| 33 | 996.8 | 1.26 | 1025.4 | +28.5 |
| 34 | 1045.5 | 6.04 | 1062.1 | +16.6 |
| 35 | 1091.8 | 3.14 | 1092.9 | +1.1 |
| 36 | 1107.3 | 7.81 | 1120.4 | +13.1 |
| 37 | 1121.6 | 0.23 | 1131.5 | +9.9 |
| 38 | 1186.4 | 26.24 | 1181.0 | -5.4 |
| 39 | 1199.3 | 0.30 | 1202.8 | +3.5 |
| 40 | 1235.6 | 7.02 | 1236.0 | +0.4 |
| 41 | 1239.7 | 1.99 | 1247.8 | +8.1 |
| 42 | 1261.8 | 11.83 | 1258.3 | -3.5 |
| 43 | 1351.6 | 200.62 | 1356.4 | +4.7 |
| 44 | 1372.9 | 49.84 | 1378.8 | +5.9 |
| 45 | 1390.1 | 16.50 | 1398.8 | +8.6 |
| 46 | 1436.4 | 1.81 | 1445.9 | +9.5 |
| 47 | 1448.8 | 3.06 | 1464.3 | +15.5 |
| 48 | 1505.0 | 6.28 | 1521.7 | +16.7 |
| 49 | 1553.5 | 14.21 | 1584.2 | +30.7 |
| 50 | 1622.6 | 19.50 | 1653.8 | +31.2 |
| 51 | 1638.5 | 146.21 | 1659.7 | +21.2 |
| 52 | 1645.7 | 12.46 | 1671.1 | +25.5 |
| 53 | 1664.1 | 0.85 | 1707.7 | +43.6 |
| 54 | 1777.4 | 235.96 | 1810.0 | +32.6 |
| 55 | 2648.7 | 23.01 | 2697.7 | +48.9 |
| 56 | 3193.4 | 8.16 | 3236.9 | +43.5 |
| 57 | 3195.7 | 10.04 | 3238.4 | +42.8 |
| 58 | 3209.0 | 10.86 | 3253.3 | +44.3 |
| 59 | 3215.2 | 10.40 | 3258.3 | +43.0 |
| 60 | 3226.1 | 7.93 | 3270.9 | +44.8 |
| 61 | 3259.7 | 4.88 | 3304.4 | +44.8 |
| 62 | 3577.6 | 43.89 | 3626.1 | +48.5 |
| 63 | 3701.3 | 26.28 | 3750.1 | +48.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 17 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 15:58:47 → 2026-09-29 17:09:05, 4218 s, peak 5.01 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