naphthalene+NH2+vinyl C12H11N
B_527b9f6c6a · SMILES C=Cc1ccc2c(N)cccc2c1 · InChIKey NTIVYTALQJODPW-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
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 690 cm⁻¹ (14.5 µm), 178 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)
66 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 | 39.5 | 0.20 | 51.5 | +12.0 |
| 2 | 112.1 | 1.30 | 104.0 | -8.1 |
| 3 | 139.2 | 0.60 | 152.8 | +13.6 |
| 4 | 175.1 | 0.11 | 180.3 | +5.2 |
| 5 | 254.8 | 3.08 | 260.5 | +5.7 |
| 6 | 270.9 | 5.57 | 277.7 | +6.8 |
| 7 | 277.8 | 1.16 | 282.5 | +4.7 |
| 8 | 324.4 | 28.33 | 328.8 | +4.4 |
| 9 | 420.9 | 9.61 | 426.7 | +5.8 |
| 10 | 439.1 | 1.00 | 444.5 | +5.5 |
| 11 | 451.5 | 0.29 | 456.2 | +4.8 |
| 12 | 488.6 | 3.99 | 492.6 | +4.1 |
| 13 | 490.0 | 0.73 | 500.2 | +10.2 |
| 14 | 535.7 | 5.74 | 538.5 | +2.8 |
| 15 | 584.5 | 19.63 | 592.6 | +8.1 |
| 16 | 593.3 | 0.43 | 598.1 | +4.8 |
| 17 | 614.3 | 44.15 | 627.8 | +13.5 |
| 18 | 689.9 | 178.07 | 698.4 | +8.5 |
| 19 | 703.1 | 73.56 | 711.8 | +8.7 |
| 20 | 710.1 | 5.05 | 718.7 | +8.6 |
| 21 | 740.4 | 16.19 | 747.8 | +7.4 |
| 22 | 770.8 | 24.75 | 783.8 | +13.1 |
| 23 | 801.4 | 42.93 | 816.1 | +14.6 |
| 24 | 842.4 | 16.59 | 858.2 | +15.8 |
| 25 | 857.0 | 3.53 | 865.5 | +8.5 |
| 26 | 863.6 | 15.49 | 886.2 | +22.6 |
| 27 | 911.0 | 10.77 | 926.7 | +15.6 |
| 28 | 922.1 | 38.42 | 954.0 | +31.9 |
| 29 | 947.9 | 1.70 | 957.2 | +9.3 |
| 30 | 955.6 | 0.83 | 985.9 | +30.4 |
| 31 | 959.7 | 1.13 | 996.9 | +37.2 |
| 32 | 1035.0 | 14.75 | 1046.0 | +11.0 |
| 33 | 1045.0 | 4.40 | 1056.1 | +11.1 |
| 34 | 1084.2 | 7.83 | 1087.6 | +3.4 |
| 35 | 1117.2 | 5.27 | 1125.4 | +8.1 |
| 36 | 1157.9 | 6.43 | 1145.9 | -12.0 |
| 37 | 1192.7 | 1.95 | 1200.5 | +7.8 |
| 38 | 1200.7 | 0.59 | 1207.0 | +6.4 |
| 39 | 1216.0 | 0.85 | 1224.0 | +8.0 |
| 40 | 1251.2 | 3.38 | 1236.3 | -14.9 |
| 41 | 1295.2 | 2.82 | 1300.8 | +5.6 |
| 42 | 1325.2 | 36.05 | 1330.4 | +5.2 |
| 43 | 1351.8 | 0.39 | 1356.5 | +4.6 |
| 44 | 1406.4 | 3.85 | 1399.7 | -6.8 |
| 45 | 1416.8 | 9.50 | 1423.8 | +7.0 |
| 46 | 1427.3 | 21.76 | 1434.6 | +7.3 |
| 47 | 1475.7 | 3.60 | 1479.6 | +3.9 |
| 48 | 1491.3 | 49.72 | 1507.0 | +15.7 |
| 49 | 1517.0 | 0.11 | 1533.8 | +16.8 |
| 50 | 1561.3 | 14.33 | 1588.3 | +27.0 |
| 51 | 1630.0 | 34.83 | 1660.7 | +30.7 |
| 52 | 1654.7 | 13.57 | 1681.4 | +26.7 |
| 53 | 1675.8 | 6.26 | 1715.6 | +39.8 |
| 54 | 1698.9 | 114.05 | 1726.7 | +27.8 |
| 55 | 1713.6 | 9.28 | 1745.0 | +31.4 |
| 56 | 3147.5 | 21.85 | 3191.5 | +44.1 |
| 57 | 3170.0 | 3.12 | 3210.5 | +40.6 |
| 58 | 3171.1 | 16.66 | 3215.2 | +44.1 |
| 59 | 3179.4 | 11.97 | 3223.6 | +44.2 |
| 60 | 3184.8 | 4.21 | 3229.1 | +44.3 |
| 61 | 3188.3 | 22.14 | 3232.6 | +44.3 |
| 62 | 3202.6 | 50.77 | 3246.2 | +43.6 |
| 63 | 3203.8 | 2.88 | 3248.8 | +45.0 |
| 64 | 3247.7 | 16.91 | 3292.3 | +44.6 |
| 65 | 3538.2 | 6.21 | 3587.8 | +49.6 |
| 66 | 3632.0 | 7.56 | 3683.1 | +51.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 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-hel1-14, 2026-09-30 08:01:50 → 2026-09-30 09:09:28, 4057 s, peak 4.7 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