naphthalene+NH2+ethynyl C12H9N
B_1363262757 · SMILES C#Cc1cc(N)c2ccccc2c1 · InChIKey JBRQTCRFMFDFMX-UHFFFAOYSA-N
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 705 cm⁻¹ (14.2 µm), 261 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 | 87.0 | 0.33 | 103.3 | +16.3 |
| 2 | 128.9 | 0.43 | 148.3 | +19.5 |
| 3 | 148.0 | 2.94 | 156.4 | +8.4 |
| 4 | 189.3 | 0.73 | 203.9 | +14.6 |
| 5 | 268.1 | 2.76 | 282.2 | +14.1 |
| 6 | 280.0 | 6.21 | 288.2 | +8.2 |
| 7 | 331.3 | 25.81 | 361.4 | +30.2 |
| 8 | 398.8 | 1.18 | 403.5 | +4.7 |
| 9 | 408.1 | 0.84 | 423.4 | +15.3 |
| 10 | 414.4 | 0.22 | 428.0 | +13.6 |
| 11 | 447.8 | 8.37 | 457.9 | +10.1 |
| 12 | 510.9 | 0.87 | 516.1 | +5.2 |
| 13 | 538.6 | 4.32 | 550.5 | +11.9 |
| 14 | 548.8 | 10.98 | 554.5 | +5.7 |
| 15 | 555.1 | 39.39 | 608.4 | +53.3 |
| 16 | 598.2 | 2.90 | 623.9 | +25.6 |
| 17 | 612.2 | 77.19 | 639.7 | +27.5 |
| 18 | 624.4 | 38.69 | 641.4 | +17.0 |
| 19 | 635.2 | 10.83 | 675.8 | +40.5 |
| 20 | 662.7 | 1.41 | 677.9 | +15.2 |
| 21 | 705.4 | 261.20 | 718.5 | +13.1 |
| 22 | 754.8 | 0.52 | 763.0 | +8.2 |
| 23 | 761.5 | 20.68 | 770.4 | +8.8 |
| 24 | 789.7 | 8.62 | 803.1 | +13.5 |
| 25 | 854.2 | 4.16 | 875.1 | +20.9 |
| 26 | 861.0 | 48.82 | 880.5 | +19.5 |
| 27 | 884.4 | 12.42 | 898.9 | +14.4 |
| 28 | 891.1 | 1.03 | 908.9 | +17.8 |
| 29 | 950.1 | 1.76 | 982.7 | +32.6 |
| 30 | 986.3 | 0.73 | 998.6 | +12.3 |
| 31 | 989.0 | 8.17 | 1014.5 | +25.5 |
| 32 | 1061.1 | 2.49 | 1070.8 | +9.7 |
| 33 | 1091.0 | 6.17 | 1103.7 | +12.8 |
| 34 | 1147.6 | 1.21 | 1149.8 | +2.3 |
| 35 | 1171.0 | 3.17 | 1167.2 | -3.7 |
| 36 | 1193.8 | 4.43 | 1197.8 | +3.9 |
| 37 | 1205.7 | 0.27 | 1213.3 | +7.6 |
| 38 | 1261.6 | 3.51 | 1257.3 | -4.3 |
| 39 | 1282.4 | 4.26 | 1286.9 | +4.4 |
| 40 | 1336.1 | 15.11 | 1335.2 | -0.9 |
| 41 | 1392.7 | 2.04 | 1394.8 | +2.2 |
| 42 | 1412.6 | 4.58 | 1419.0 | +6.4 |
| 43 | 1451.3 | 56.62 | 1463.0 | +11.7 |
| 44 | 1476.5 | 2.82 | 1492.9 | +16.4 |
| 45 | 1508.4 | 13.26 | 1525.0 | +16.6 |
| 46 | 1560.0 | 32.55 | 1587.9 | +28.0 |
| 47 | 1621.9 | 13.64 | 1653.7 | +31.8 |
| 48 | 1651.0 | 35.69 | 1678.3 | +27.3 |
| 49 | 1678.7 | 7.74 | 1717.2 | +38.5 |
| 50 | 1699.5 | 115.94 | 1729.0 | +29.5 |
| 51 | 2223.5 | 5.57 | 2261.5 | +38.0 |
| 52 | 3180.5 | 1.14 | 3223.9 | +43.4 |
| 53 | 3189.4 | 4.91 | 3233.3 | +43.9 |
| 54 | 3192.7 | 11.78 | 3236.7 | +44.0 |
| 55 | 3201.2 | 29.67 | 3245.3 | +44.2 |
| 56 | 3208.8 | 10.25 | 3252.2 | +43.4 |
| 57 | 3211.4 | 27.32 | 3255.3 | +43.9 |
| 58 | 3495.4 | 92.73 | 3530.2 | +34.8 |
| 59 | 3540.7 | 7.68 | 3590.0 | +49.3 |
| 60 | 3634.7 | 8.19 | 3685.7 | +51.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 11 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-hel1-21, 2026-09-26 13:30:49 → 2026-09-26 14:25:09, 3259 s, peak 4.39 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