naphthalene+OCH3+vinyl C13H12O
B_5d15d13032 · SMILES C=Cc1ccc2c(OC)cccc2c1 · InChIKey HMGXXBICLKPSMR-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
54 infrared-active bands (500–3500 cm⁻¹); the strongest at 1310 cm⁻¹ (7.6 µm), 136 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 | 30.3 | 0.09 | 36.9 | +6.6 |
| 2 | 76.7 | 3.60 | 86.1 | +9.4 |
| 3 | 124.5 | 0.09 | 129.2 | +4.7 |
| 4 | 141.2 | 2.32 | 154.7 | +13.5 |
| 5 | 155.9 | 1.15 | 164.1 | +8.2 |
| 6 | 224.7 | 0.98 | 233.1 | +8.4 |
| 7 | 235.0 | 0.33 | 238.6 | +3.6 |
| 8 | 279.1 | 0.21 | 284.2 | +5.1 |
| 9 | 296.1 | 0.17 | 302.3 | +6.3 |
| 10 | 323.8 | 0.83 | 329.0 | +5.1 |
| 11 | 424.4 | 3.27 | 437.2 | +12.8 |
| 12 | 441.0 | 0.52 | 445.9 | +4.9 |
| 13 | 453.4 | 0.02 | 457.9 | +4.5 |
| 14 | 492.0 | 1.61 | 500.0 | +8.0 |
| 15 | 513.3 | 3.62 | 518.3 | +5.0 |
| 16 | 542.0 | 8.36 | 546.0 | +4.0 |
| 17 | 590.7 | 0.15 | 603.8 | +13.1 |
| 18 | 611.1 | 7.78 | 616.9 | +5.8 |
| 19 | 630.6 | 3.17 | 645.0 | +14.4 |
| 20 | 706.0 | 1.76 | 712.0 | +6.0 |
| 21 | 712.8 | 1.16 | 722.6 | +9.8 |
| 22 | 741.3 | 6.93 | 748.8 | +7.5 |
| 23 | 771.1 | 20.40 | 783.0 | +11.9 |
| 24 | 802.0 | 22.07 | 820.5 | +18.4 |
| 25 | 845.7 | 4.84 | 852.8 | +7.0 |
| 26 | 852.8 | 20.59 | 868.0 | +15.2 |
| 27 | 861.7 | 7.72 | 885.4 | +23.7 |
| 28 | 905.7 | 10.59 | 931.0 | +25.3 |
| 29 | 921.8 | 37.92 | 951.9 | +30.1 |
| 30 | 942.4 | 5.35 | 957.1 | +14.7 |
| 31 | 962.4 | 1.25 | 993.3 | +30.9 |
| 32 | 971.7 | 0.15 | 1003.7 | +32.0 |
| 33 | 1020.9 | 3.93 | 1033.9 | +12.9 |
| 34 | 1036.0 | 14.41 | 1046.4 | +10.5 |
| 35 | 1082.6 | 0.16 | 1087.4 | +4.7 |
| 36 | 1103.3 | 16.66 | 1111.3 | +8.0 |
| 37 | 1143.5 | 94.91 | 1151.2 | +7.8 |
| 38 | 1183.7 | 2.73 | 1188.9 | +5.3 |
| 39 | 1185.7 | 0.92 | 1192.5 | +6.8 |
| 40 | 1200.2 | 3.70 | 1204.7 | +4.5 |
| 41 | 1211.7 | 11.01 | 1217.0 | +5.3 |
| 42 | 1229.5 | 14.23 | 1225.0 | -4.5 |
| 43 | 1248.7 | 20.79 | 1240.2 | -8.5 |
| 44 | 1287.3 | 76.07 | 1295.7 | +8.4 |
| 45 | 1310.2 | 136.29 | 1321.4 | +11.2 |
| 46 | 1352.1 | 0.83 | 1354.7 | +2.6 |
| 47 | 1395.3 | 2.81 | 1387.1 | -8.2 |
| 48 | 1412.8 | 15.74 | 1421.2 | +8.4 |
| 49 | 1430.4 | 37.58 | 1440.0 | +9.5 |
| 50 | 1471.3 | 51.07 | 1479.2 | +7.9 |
| 51 | 1481.5 | 43.84 | 1492.3 | +10.8 |
| 52 | 1504.5 | 5.97 | 1511.0 | +6.5 |
| 53 | 1514.7 | 3.90 | 1527.2 | +12.4 |
| 54 | 1519.7 | 5.57 | 1532.9 | +13.2 |
| 55 | 1535.3 | 28.22 | 1540.8 | +5.5 |
| 56 | 1558.3 | 12.53 | 1586.0 | +27.7 |
| 57 | 1629.5 | 70.55 | 1661.8 | +32.3 |
| 58 | 1655.8 | 31.25 | 1684.2 | +28.3 |
| 59 | 1678.8 | 8.85 | 1728.5 | +49.7 |
| 60 | 1714.3 | 9.84 | 1746.4 | +32.2 |
| 61 | 3027.1 | 64.64 | 3063.1 | +36.0 |
| 62 | 3086.8 | 41.79 | 3135.2 | +48.3 |
| 63 | 3148.5 | 20.92 | 3192.3 | +43.9 |
| 64 | 3157.9 | 24.40 | 3201.1 | +43.2 |
| 65 | 3170.0 | 3.77 | 3210.6 | +40.6 |
| 66 | 3181.9 | 19.61 | 3225.5 | +43.7 |
| 67 | 3183.0 | 0.66 | 3226.7 | +43.7 |
| 68 | 3188.7 | 10.66 | 3233.2 | +44.5 |
| 69 | 3200.9 | 31.47 | 3244.2 | +43.4 |
| 70 | 3228.5 | 14.25 | 3273.0 | +44.5 |
| 71 | 3229.6 | 7.34 | 3273.7 | +44.1 |
| 72 | 3247.5 | 16.88 | 3292.2 | +44.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 22 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-hel1-16, 2026-09-29 20:27:59 → 2026-09-29 21:40:38, 4358 s, peak 5.19 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