naphthalene+NH2+ethynyl C12H9N
B_19bfb20792 · SMILES C#Cc1ccc2ccc(N)cc2c1 · InChIKey WOCIZHLFJWDCCB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
37 infrared-active bands (500–3500 cm⁻¹); the strongest at 593 cm⁻¹ (16.9 µm), 290 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)
60 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 | 85.5 | 1.34 | 92.4 | +6.9 |
| 2 | 125.0 | 0.37 | 138.8 | +13.8 |
| 3 | 127.5 | 1.90 | 139.4 | +12.0 |
| 4 | 222.5 | 0.45 | 232.3 | +9.8 |
| 5 | 278.8 | 3.45 | 289.3 | +10.5 |
| 6 | 293.8 | 3.91 | 306.6 | +12.8 |
| 7 | 305.8 | 26.28 | 328.7 | +22.9 |
| 8 | 392.9 | 0.55 | 397.6 | +4.8 |
| 9 | 394.5 | 0.36 | 404.5 | +10.0 |
| 10 | 416.6 | 0.05 | 424.9 | +8.3 |
| 11 | 468.8 | 13.90 | 477.3 | +8.5 |
| 12 | 472.5 | 2.29 | 479.1 | +6.7 |
| 13 | 483.7 | 8.20 | 490.4 | +6.8 |
| 14 | 548.3 | 7.24 | 560.6 | +12.3 |
| 15 | 551.5 | 60.23 | 603.7 | +52.2 |
| 16 | 592.9 | 290.06 | 616.1 | +23.2 |
| 17 | 623.5 | 43.23 | 651.6 | +28.2 |
| 18 | 641.6 | 133.75 | 653.9 | +12.2 |
| 19 | 651.0 | 1.14 | 669.9 | +18.9 |
| 20 | 664.3 | 15.56 | 676.3 | +12.0 |
| 21 | 683.8 | 11.59 | 688.8 | +5.0 |
| 22 | 764.8 | 2.47 | 779.3 | +14.6 |
| 23 | 787.8 | 0.50 | 796.5 | +8.7 |
| 24 | 789.8 | 0.62 | 797.3 | +7.5 |
| 25 | 806.1 | 2.40 | 820.7 | +14.6 |
| 26 | 844.5 | 12.32 | 861.3 | +16.8 |
| 27 | 850.3 | 53.51 | 868.5 | +18.1 |
| 28 | 906.5 | 27.08 | 928.6 | +22.0 |
| 29 | 948.4 | 0.48 | 976.4 | +28.0 |
| 30 | 963.1 | 0.18 | 980.8 | +17.6 |
| 31 | 972.4 | 6.07 | 992.8 | +20.5 |
| 32 | 982.1 | 0.34 | 997.0 | +14.9 |
| 33 | 1126.1 | 0.03 | 1130.8 | +4.7 |
| 34 | 1164.6 | 3.88 | 1172.6 | +7.9 |
| 35 | 1186.6 | 2.03 | 1176.5 | -10.1 |
| 36 | 1195.4 | 12.84 | 1206.6 | +11.2 |
| 37 | 1232.4 | 20.06 | 1229.1 | -3.3 |
| 38 | 1263.9 | 25.16 | 1269.5 | +5.6 |
| 39 | 1300.7 | 2.59 | 1308.9 | +8.2 |
| 40 | 1315.7 | 43.99 | 1315.2 | -0.5 |
| 41 | 1387.9 | 8.75 | 1396.7 | +8.8 |
| 42 | 1415.2 | 3.91 | 1413.2 | -2.0 |
| 43 | 1432.5 | 30.10 | 1432.8 | +0.2 |
| 44 | 1481.8 | 2.11 | 1503.5 | +21.7 |
| 45 | 1514.0 | 14.39 | 1531.6 | +17.7 |
| 46 | 1566.9 | 54.88 | 1594.7 | +27.8 |
| 47 | 1615.8 | 1.10 | 1645.8 | +30.0 |
| 48 | 1661.9 | 7.17 | 1691.5 | +29.5 |
| 49 | 1682.4 | 40.30 | 1711.2 | +28.8 |
| 50 | 1698.3 | 206.91 | 1734.0 | +35.6 |
| 51 | 2222.2 | 5.73 | 2261.0 | +38.8 |
| 52 | 3171.4 | 18.64 | 3216.1 | +44.7 |
| 53 | 3173.5 | 7.32 | 3217.7 | +44.1 |
| 54 | 3180.7 | 10.20 | 3224.5 | +43.8 |
| 55 | 3192.6 | 32.01 | 3236.2 | +43.6 |
| 56 | 3198.8 | 7.43 | 3242.5 | +43.7 |
| 57 | 3216.3 | 11.44 | 3259.3 | +43.0 |
| 58 | 3495.5 | 93.64 | 3530.1 | +34.6 |
| 59 | 3550.3 | 19.19 | 3598.4 | +48.1 |
| 60 | 3649.3 | 8.69 | 3698.8 | +49.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 13 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, 2026-09-28 02:45:35 → 2026-09-28 03:35:08, 2972 s, peak 4.08 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