naphthalene+NO2+SH C10H7NO2S
B_0840b56da4 · SMILES O=[N+]([O-])c1ccc2ccc(S)cc2c1 · InChIKey KUPKENVVRURDRP-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
33 infrared-active bands (500–3500 cm⁻¹); the strongest at 1395 cm⁻¹ (7.2 µm), 440 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 | 54.3 | 0.11 | 100.4 | +46.0 |
| 2 | 86.9 | 1.26 | 119.3 | +32.5 |
| 3 | 114.3 | 0.88 | 129.6 | +15.3 |
| 4 | 142.2 | 2.29 | 154.1 | +11.9 |
| 5 | 166.6 | 21.45 | 247.6 | +81.1 |
| 6 | 252.8 | 0.44 | 266.9 | +14.1 |
| 7 | 254.7 | 2.31 | 267.8 | +13.0 |
| 8 | 276.0 | 0.00 | 288.1 | +12.0 |
| 9 | 313.8 | 0.20 | 319.0 | +5.2 |
| 10 | 384.2 | 2.03 | 389.8 | +5.6 |
| 11 | 404.9 | 2.74 | 415.1 | +10.2 |
| 12 | 411.5 | 0.61 | 422.6 | +11.1 |
| 13 | 481.9 | 10.48 | 486.2 | +4.2 |
| 14 | 544.9 | 0.11 | 554.2 | +9.4 |
| 15 | 546.1 | 2.88 | 559.7 | +13.6 |
| 16 | 617.4 | 1.00 | 623.5 | +6.1 |
| 17 | 629.1 | 14.16 | 635.0 | +5.9 |
| 18 | 629.3 | 1.31 | 644.5 | +15.1 |
| 19 | 666.4 | 5.39 | 673.8 | +7.4 |
| 20 | 746.3 | 18.27 | 765.4 | +19.1 |
| 21 | 770.3 | 0.02 | 783.8 | +13.5 |
| 22 | 786.5 | 2.07 | 795.4 | +8.9 |
| 23 | 815.1 | 5.48 | 827.5 | +12.3 |
| 24 | 831.0 | 31.19 | 845.7 | +14.6 |
| 25 | 858.1 | 35.74 | 873.7 | +15.5 |
| 26 | 875.6 | 5.59 | 891.7 | +16.0 |
| 27 | 925.6 | 31.06 | 941.9 | +16.4 |
| 28 | 940.1 | 20.06 | 960.2 | +20.1 |
| 29 | 957.7 | 22.57 | 979.0 | +21.3 |
| 30 | 972.4 | 1.14 | 983.9 | +11.6 |
| 31 | 973.4 | 0.86 | 997.8 | +24.4 |
| 32 | 985.1 | 0.06 | 1012.6 | +27.5 |
| 33 | 1104.8 | 81.35 | 1120.6 | +15.8 |
| 34 | 1121.4 | 9.50 | 1137.1 | +15.8 |
| 35 | 1167.3 | 6.99 | 1160.5 | -6.8 |
| 36 | 1192.1 | 0.75 | 1184.8 | -7.3 |
| 37 | 1236.4 | 9.98 | 1219.3 | -17.1 |
| 38 | 1272.2 | 4.37 | 1276.2 | +4.0 |
| 39 | 1299.2 | 10.90 | 1307.2 | +8.0 |
| 40 | 1363.8 | 5.84 | 1368.6 | +4.8 |
| 41 | 1394.6 | 439.58 | 1402.3 | +7.7 |
| 42 | 1415.1 | 19.35 | 1431.8 | +16.7 |
| 43 | 1431.2 | 3.49 | 1441.9 | +10.6 |
| 44 | 1464.5 | 4.24 | 1485.8 | +21.3 |
| 45 | 1497.4 | 21.80 | 1510.4 | +13.0 |
| 46 | 1553.1 | 13.42 | 1580.7 | +27.6 |
| 47 | 1613.0 | 76.00 | 1639.4 | +26.3 |
| 48 | 1642.3 | 7.58 | 1673.1 | +30.9 |
| 49 | 1656.3 | 157.64 | 1687.5 | +31.2 |
| 50 | 1681.0 | 7.24 | 1727.4 | +46.4 |
| 51 | 2696.6 | 8.93 | 2740.5 | +43.9 |
| 52 | 3189.3 | 2.07 | 3232.4 | +43.1 |
| 53 | 3190.6 | 6.35 | 3234.5 | +43.8 |
| 54 | 3196.8 | 10.29 | 3239.6 | +42.8 |
| 55 | 3206.4 | 12.83 | 3249.1 | +42.6 |
| 56 | 3240.6 | 1.09 | 3283.8 | +43.3 |
| 57 | 3257.4 | 2.85 | 3300.0 | +42.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 15 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-hel1-18, 2026-09-25 23:51:28 → 2026-09-26 00:47:50, 3382 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