naphthalene+CH3+NH2 C11H11N
B_6928f68be1 · SMILES Cc1ccc2c(N)cccc2c1 · InChIKey JHQJTDIFWIZURA-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
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 695 cm⁻¹ (14.4 µm), 184 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 | 89.5 | 0.60 | 73.4 | -16.2 |
| 2 | 108.5 | 1.19 | 126.6 | +18.1 |
| 3 | 144.0 | 0.76 | 160.1 | +16.1 |
| 4 | 235.6 | 0.11 | 242.2 | +6.6 |
| 5 | 257.3 | 4.89 | 262.9 | +5.7 |
| 6 | 282.8 | 2.09 | 296.1 | +13.3 |
| 7 | 308.7 | 24.93 | 323.6 | +14.9 |
| 8 | 349.0 | 6.08 | 360.4 | +11.4 |
| 9 | 431.5 | 9.67 | 441.0 | +9.5 |
| 10 | 451.3 | 0.45 | 455.8 | +4.4 |
| 11 | 477.3 | 1.52 | 483.6 | +6.3 |
| 12 | 502.0 | 1.25 | 507.6 | +5.6 |
| 13 | 506.4 | 2.95 | 516.2 | +9.8 |
| 14 | 589.9 | 3.38 | 593.7 | +3.8 |
| 15 | 593.1 | 32.16 | 603.6 | +10.5 |
| 16 | 638.9 | 33.78 | 653.9 | +15.0 |
| 17 | 695.1 | 184.34 | 703.3 | +8.2 |
| 18 | 706.6 | 45.95 | 715.1 | +8.5 |
| 19 | 741.6 | 19.00 | 748.5 | +6.8 |
| 20 | 755.3 | 18.38 | 764.5 | +9.2 |
| 21 | 802.1 | 57.52 | 816.7 | +14.6 |
| 22 | 828.5 | 13.42 | 842.1 | +13.6 |
| 23 | 855.9 | 2.30 | 864.5 | +8.6 |
| 24 | 863.0 | 13.92 | 884.0 | +21.0 |
| 25 | 906.8 | 8.47 | 921.9 | +15.1 |
| 26 | 950.0 | 0.36 | 963.1 | +13.1 |
| 27 | 957.4 | 0.32 | 985.9 | +28.5 |
| 28 | 958.6 | 1.06 | 990.8 | +32.1 |
| 29 | 1034.7 | 8.16 | 1041.8 | +7.1 |
| 30 | 1048.1 | 3.86 | 1057.7 | +9.6 |
| 31 | 1076.5 | 4.42 | 1084.7 | +8.2 |
| 32 | 1114.3 | 3.94 | 1122.9 | +8.6 |
| 33 | 1155.9 | 4.61 | 1146.4 | -9.5 |
| 34 | 1196.8 | 1.90 | 1196.2 | -0.6 |
| 35 | 1206.7 | 1.45 | 1209.9 | +3.2 |
| 36 | 1214.4 | 1.45 | 1219.5 | +5.1 |
| 37 | 1260.6 | 3.90 | 1251.6 | -9.0 |
| 38 | 1294.1 | 1.12 | 1300.7 | +6.6 |
| 39 | 1325.4 | 28.61 | 1330.2 | +4.8 |
| 40 | 1407.5 | 2.87 | 1403.3 | -4.2 |
| 41 | 1415.9 | 1.86 | 1422.0 | +6.1 |
| 42 | 1423.5 | 31.36 | 1429.1 | +5.7 |
| 43 | 1442.9 | 0.80 | 1454.8 | +11.8 |
| 44 | 1490.6 | 45.02 | 1505.0 | +14.5 |
| 45 | 1513.3 | 5.50 | 1522.5 | +9.1 |
| 46 | 1516.1 | 3.36 | 1525.5 | +9.4 |
| 47 | 1526.8 | 0.12 | 1538.3 | +11.4 |
| 48 | 1566.5 | 20.83 | 1594.4 | +27.9 |
| 49 | 1634.1 | 29.52 | 1665.3 | +31.2 |
| 50 | 1658.3 | 10.37 | 1684.3 | +26.0 |
| 51 | 1686.9 | 30.56 | 1717.5 | +30.6 |
| 52 | 1698.7 | 99.45 | 1732.6 | +33.8 |
| 53 | 3039.1 | 41.68 | 3074.6 | +35.5 |
| 54 | 3088.5 | 22.42 | 3139.4 | +50.9 |
| 55 | 3125.0 | 16.48 | 3172.2 | +47.3 |
| 56 | 3169.5 | 24.76 | 3213.7 | +44.2 |
| 57 | 3170.9 | 7.64 | 3215.5 | +44.6 |
| 58 | 3174.8 | 12.07 | 3219.3 | +44.5 |
| 59 | 3184.4 | 18.30 | 3228.0 | +43.6 |
| 60 | 3200.2 | 33.85 | 3244.9 | +44.7 |
| 61 | 3201.7 | 21.52 | 3245.9 | +44.2 |
| 62 | 3537.2 | 5.29 | 3587.1 | +49.9 |
| 63 | 3630.8 | 7.09 | 3682.1 | +51.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 40 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, 2026-09-30 04:13:55 → 2026-09-30 05:02:38, 2922 s, peak 4.03 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