naphthalene+CN+OCH3 C12H9NO
B_3255db67cb · SMILES COc1ccc2cc(C#N)ccc2c1 · InChIKey SWEFYGCKCMJSPD-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
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1322 cm⁻¹ (7.6 µm), 351 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 | 54.3 | 0.00 | 76.0 | +21.6 |
| 2 | 90.0 | 8.34 | 121.8 | +31.8 |
| 3 | 122.4 | 3.57 | 140.7 | +18.3 |
| 4 | 170.0 | 0.03 | 188.4 | +18.4 |
| 5 | 186.0 | 0.62 | 197.5 | +11.5 |
| 6 | 219.0 | 3.73 | 234.3 | +15.3 |
| 7 | 247.0 | 0.00 | 290.7 | +43.8 |
| 8 | 316.8 | 0.71 | 320.8 | +4.1 |
| 9 | 319.3 | 3.06 | 337.8 | +18.5 |
| 10 | 372.4 | 1.87 | 384.0 | +11.6 |
| 11 | 414.4 | 0.24 | 428.5 | +14.2 |
| 12 | 483.5 | 10.30 | 495.3 | +11.8 |
| 13 | 490.3 | 0.00 | 496.9 | +6.6 |
| 14 | 491.4 | 0.78 | 507.7 | +16.3 |
| 15 | 525.5 | 0.01 | 530.5 | +5.0 |
| 16 | 575.2 | 1.08 | 589.7 | +14.5 |
| 17 | 589.4 | 20.40 | 597.5 | +8.1 |
| 18 | 597.8 | 2.34 | 607.8 | +10.1 |
| 19 | 676.9 | 3.34 | 691.1 | +14.2 |
| 20 | 687.3 | 2.42 | 692.0 | +4.7 |
| 21 | 758.8 | 1.93 | 766.0 | +7.2 |
| 22 | 763.9 | 0.87 | 781.3 | +17.5 |
| 23 | 819.7 | 26.58 | 832.2 | +12.5 |
| 24 | 828.5 | 1.67 | 840.0 | +11.4 |
| 25 | 830.1 | 2.12 | 842.9 | +12.8 |
| 26 | 888.8 | 32.39 | 909.5 | +20.7 |
| 27 | 915.5 | 19.81 | 944.0 | +28.4 |
| 28 | 943.3 | 4.45 | 952.3 | +9.0 |
| 29 | 957.7 | 1.94 | 988.4 | +30.7 |
| 30 | 974.8 | 0.07 | 993.6 | +18.8 |
| 31 | 983.3 | 0.66 | 1003.9 | +20.6 |
| 32 | 1077.3 | 52.76 | 1096.1 | +18.8 |
| 33 | 1165.5 | 7.93 | 1169.5 | +4.1 |
| 34 | 1182.5 | 0.74 | 1183.5 | +0.9 |
| 35 | 1185.3 | 20.38 | 1195.3 | +10.0 |
| 36 | 1199.5 | 8.41 | 1195.8 | -3.8 |
| 37 | 1203.4 | 116.33 | 1212.7 | +9.3 |
| 38 | 1217.9 | 4.34 | 1222.5 | +4.6 |
| 39 | 1283.0 | 30.62 | 1285.8 | +2.8 |
| 40 | 1299.8 | 6.94 | 1308.7 | +8.9 |
| 41 | 1322.5 | 351.41 | 1332.1 | +9.6 |
| 42 | 1381.9 | 13.71 | 1391.5 | +9.6 |
| 43 | 1415.4 | 18.80 | 1404.7 | -10.7 |
| 44 | 1420.0 | 0.80 | 1424.9 | +4.9 |
| 45 | 1460.5 | 0.93 | 1480.9 | +20.3 |
| 46 | 1499.8 | 30.47 | 1510.5 | +10.6 |
| 47 | 1523.5 | 6.00 | 1537.8 | +14.3 |
| 48 | 1530.1 | 72.00 | 1544.0 | +13.9 |
| 49 | 1535.6 | 4.13 | 1553.5 | +17.9 |
| 50 | 1553.3 | 73.63 | 1579.5 | +26.2 |
| 51 | 1613.7 | 10.91 | 1645.1 | +31.4 |
| 52 | 1661.5 | 26.13 | 1691.2 | +29.7 |
| 53 | 1684.7 | 188.34 | 1730.3 | +45.5 |
| 54 | 2342.6 | 70.52 | 2382.6 | +40.0 |
| 55 | 3030.9 | 69.44 | 3066.7 | +35.8 |
| 56 | 3092.7 | 40.01 | 3140.3 | +47.6 |
| 57 | 3162.8 | 25.28 | 3205.7 | +42.8 |
| 58 | 3189.6 | 6.59 | 3233.1 | +43.6 |
| 59 | 3192.5 | 5.68 | 3235.8 | +43.3 |
| 60 | 3204.2 | 5.34 | 3247.1 | +42.9 |
| 61 | 3209.3 | 4.85 | 3252.3 | +43.1 |
| 62 | 3219.8 | 8.15 | 3262.1 | +42.2 |
| 63 | 3231.6 | 10.89 | 3276.1 | +44.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 35 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, 2026-09-29 05:55:37 → 2026-09-29 07:04:55, 4157 s, peak 4.74 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