naphthalene+OCH3+vinyl C13H12O
B_47bf043de9 · SMILES C=Cc1ccc2cccc(OC)c2c1 · InChIKey NJSRPLNNKBOXKF-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
51 infrared-active bands (500–3500 cm⁻¹); the strongest at 1313 cm⁻¹ (7.6 µm), 106 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)
72 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 | 18.8 | 0.00 | 30.4 | +11.6 |
| 2 | 82.9 | 3.63 | 100.7 | +17.7 |
| 3 | 103.3 | 2.11 | 118.1 | +14.8 |
| 4 | 141.2 | 0.77 | 145.5 | +4.2 |
| 5 | 178.6 | 0.02 | 189.4 | +10.8 |
| 6 | 204.3 | 0.02 | 216.2 | +11.9 |
| 7 | 243.6 | 1.09 | 251.3 | +7.8 |
| 8 | 265.6 | 0.07 | 281.5 | +15.9 |
| 9 | 319.7 | 0.21 | 324.9 | +5.2 |
| 10 | 334.3 | 0.30 | 338.9 | +4.6 |
| 11 | 410.4 | 1.85 | 413.7 | +3.4 |
| 12 | 424.0 | 3.12 | 431.3 | +7.3 |
| 13 | 459.5 | 7.08 | 464.1 | +4.5 |
| 14 | 497.2 | 3.10 | 506.4 | +9.2 |
| 15 | 520.0 | 2.48 | 523.1 | +3.1 |
| 16 | 540.6 | 3.00 | 541.4 | +0.9 |
| 17 | 574.8 | 2.85 | 586.9 | +12.0 |
| 18 | 614.5 | 2.45 | 620.1 | +5.6 |
| 19 | 631.5 | 0.12 | 642.1 | +10.6 |
| 20 | 706.6 | 0.91 | 711.5 | +4.9 |
| 21 | 730.6 | 0.02 | 740.5 | +10.0 |
| 22 | 737.3 | 11.68 | 744.1 | +6.8 |
| 23 | 755.0 | 17.14 | 762.9 | +7.9 |
| 24 | 804.1 | 6.44 | 818.9 | +14.8 |
| 25 | 847.0 | 47.78 | 863.4 | +16.4 |
| 26 | 871.5 | 1.04 | 878.5 | +7.0 |
| 27 | 875.1 | 4.71 | 894.3 | +19.1 |
| 28 | 914.0 | 0.43 | 922.0 | +8.0 |
| 29 | 916.5 | 0.27 | 935.1 | +18.6 |
| 30 | 919.7 | 41.84 | 950.1 | +30.4 |
| 31 | 958.2 | 0.51 | 988.6 | +30.4 |
| 32 | 968.9 | 0.81 | 999.1 | +30.1 |
| 33 | 1026.5 | 15.39 | 1038.3 | +11.8 |
| 34 | 1035.8 | 14.50 | 1049.8 | +14.0 |
| 35 | 1082.0 | 2.54 | 1083.5 | +1.6 |
| 36 | 1104.5 | 20.97 | 1107.5 | +3.0 |
| 37 | 1138.2 | 66.11 | 1150.7 | +12.5 |
| 38 | 1184.7 | 11.40 | 1177.3 | -7.4 |
| 39 | 1185.2 | 0.92 | 1192.8 | +7.7 |
| 40 | 1194.0 | 2.21 | 1193.8 | -0.3 |
| 41 | 1214.2 | 7.15 | 1218.3 | +4.1 |
| 42 | 1239.9 | 12.73 | 1241.2 | +1.3 |
| 43 | 1255.6 | 13.83 | 1253.9 | -1.7 |
| 44 | 1283.3 | 83.50 | 1286.5 | +3.2 |
| 45 | 1312.7 | 105.53 | 1320.9 | +8.2 |
| 46 | 1349.2 | 1.45 | 1353.5 | +4.3 |
| 47 | 1383.3 | 2.83 | 1379.9 | -3.4 |
| 48 | 1420.8 | 3.72 | 1425.4 | +4.6 |
| 49 | 1431.4 | 82.71 | 1431.8 | +0.5 |
| 50 | 1474.1 | 2.72 | 1478.1 | +4.0 |
| 51 | 1485.5 | 34.92 | 1495.9 | +10.4 |
| 52 | 1498.7 | 6.56 | 1510.4 | +11.7 |
| 53 | 1515.1 | 35.52 | 1530.1 | +15.1 |
| 54 | 1519.5 | 5.60 | 1531.9 | +12.4 |
| 55 | 1536.6 | 13.00 | 1546.1 | +9.5 |
| 56 | 1559.2 | 8.16 | 1584.7 | +25.5 |
| 57 | 1624.9 | 60.58 | 1656.0 | +31.1 |
| 58 | 1657.6 | 11.18 | 1686.3 | +28.7 |
| 59 | 1677.5 | 16.24 | 1727.4 | +49.9 |
| 60 | 1714.2 | 8.29 | 1745.5 | +31.3 |
| 61 | 3027.8 | 63.08 | 3064.0 | +36.2 |
| 62 | 3087.6 | 41.24 | 3135.9 | +48.3 |
| 63 | 3146.5 | 22.99 | 3190.4 | +44.0 |
| 64 | 3158.2 | 21.02 | 3201.5 | +43.3 |
| 65 | 3171.2 | 4.84 | 3211.0 | +39.8 |
| 66 | 3174.6 | 9.83 | 3218.3 | +43.7 |
| 67 | 3183.5 | 0.41 | 3226.9 | +43.5 |
| 68 | 3192.6 | 28.43 | 3236.4 | +43.8 |
| 69 | 3201.0 | 36.69 | 3244.4 | +43.4 |
| 70 | 3228.2 | 16.35 | 3272.7 | +44.5 |
| 71 | 3230.3 | 3.64 | 3276.1 | +45.8 |
| 72 | 3248.4 | 15.75 | 3292.8 | +44.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 20 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 18:08:01 → 2026-09-29 19:25:14, 4633 s, peak 5.49 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