naphthalene+vinyl+ethynyl C14H10
B_13b3641de3 · SMILES C#Cc1ccc2ccccc2c1C=C · InChIKey FNDJQGMZQRMRMA-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 3494 cm⁻¹ (2.9 µm), 93 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 | 73.8 | 0.06 | 84.5 | +10.7 |
| 2 | 109.6 | 0.55 | 119.2 | +9.6 |
| 3 | 113.8 | 0.71 | 135.1 | +21.2 |
| 4 | 156.7 | 0.17 | 176.9 | +20.2 |
| 5 | 198.7 | 0.57 | 210.2 | +11.5 |
| 6 | 231.1 | 0.58 | 239.1 | +8.1 |
| 7 | 248.4 | 3.06 | 257.2 | +8.8 |
| 8 | 348.0 | 0.79 | 354.6 | +6.7 |
| 9 | 392.1 | 0.49 | 398.6 | +6.5 |
| 10 | 407.8 | 0.70 | 415.8 | +8.0 |
| 11 | 435.1 | 1.96 | 446.2 | +11.1 |
| 12 | 438.8 | 0.97 | 451.1 | +12.3 |
| 13 | 493.5 | 2.21 | 498.2 | +4.7 |
| 14 | 542.9 | 6.23 | 551.8 | +8.8 |
| 15 | 546.6 | 22.90 | 567.9 | +21.3 |
| 16 | 563.3 | 2.88 | 573.0 | +9.8 |
| 17 | 569.2 | 14.33 | 616.1 | +46.9 |
| 18 | 606.4 | 3.09 | 629.3 | +22.9 |
| 19 | 629.9 | 42.17 | 661.2 | +31.3 |
| 20 | 653.6 | 4.56 | 678.3 | +24.7 |
| 21 | 685.8 | 3.09 | 692.1 | +6.3 |
| 22 | 711.5 | 5.32 | 720.8 | +9.4 |
| 23 | 738.9 | 3.94 | 747.7 | +8.8 |
| 24 | 769.8 | 21.19 | 780.4 | +10.6 |
| 25 | 810.6 | 0.38 | 829.4 | +18.8 |
| 26 | 839.0 | 42.17 | 858.2 | +19.1 |
| 27 | 868.4 | 0.24 | 875.9 | +7.5 |
| 28 | 890.1 | 2.55 | 908.0 | +18.0 |
| 29 | 935.7 | 8.20 | 944.5 | +8.8 |
| 30 | 946.0 | 22.91 | 974.2 | +28.2 |
| 31 | 961.1 | 0.26 | 993.1 | +32.0 |
| 32 | 971.7 | 0.34 | 1005.1 | +33.4 |
| 33 | 998.2 | 0.08 | 1025.6 | +27.4 |
| 34 | 1032.1 | 12.98 | 1047.8 | +15.7 |
| 35 | 1048.2 | 7.77 | 1057.0 | +8.8 |
| 36 | 1063.6 | 1.34 | 1072.8 | +9.2 |
| 37 | 1117.7 | 1.05 | 1120.2 | +2.4 |
| 38 | 1181.4 | 0.72 | 1169.3 | -12.0 |
| 39 | 1191.6 | 2.25 | 1190.9 | -0.8 |
| 40 | 1211.3 | 2.17 | 1217.0 | +5.7 |
| 41 | 1236.2 | 1.43 | 1232.2 | -4.0 |
| 42 | 1250.0 | 1.87 | 1260.5 | +10.5 |
| 43 | 1298.4 | 2.05 | 1304.5 | +6.2 |
| 44 | 1348.8 | 0.93 | 1355.9 | +7.1 |
| 45 | 1382.5 | 4.21 | 1377.4 | -5.0 |
| 46 | 1397.4 | 3.30 | 1403.6 | +6.2 |
| 47 | 1410.0 | 2.76 | 1421.6 | +11.6 |
| 48 | 1470.7 | 0.70 | 1479.6 | +8.9 |
| 49 | 1475.0 | 2.06 | 1488.4 | +13.3 |
| 50 | 1506.1 | 0.62 | 1521.0 | +14.9 |
| 51 | 1557.2 | 9.53 | 1585.5 | +28.3 |
| 52 | 1600.0 | 2.73 | 1632.8 | +32.8 |
| 53 | 1649.0 | 4.89 | 1680.8 | +31.8 |
| 54 | 1673.7 | 0.53 | 1716.3 | +42.6 |
| 55 | 1706.7 | 3.37 | 1741.8 | +35.1 |
| 56 | 2216.7 | 3.57 | 2255.1 | +38.4 |
| 57 | 3163.9 | 4.58 | 3204.8 | +40.8 |
| 58 | 3172.9 | 7.24 | 3217.3 | +44.4 |
| 59 | 3179.3 | 1.08 | 3222.9 | +43.6 |
| 60 | 3187.0 | 3.36 | 3230.2 | +43.3 |
| 61 | 3191.0 | 21.90 | 3234.0 | +43.0 |
| 62 | 3207.0 | 34.80 | 3249.6 | +42.7 |
| 63 | 3215.9 | 13.96 | 3258.8 | +42.9 |
| 64 | 3238.9 | 9.10 | 3284.7 | +45.8 |
| 65 | 3251.3 | 13.20 | 3295.5 | +44.2 |
| 66 | 3494.4 | 92.89 | 3529.1 | +34.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-18, 2026-09-27 07:39:33 → 2026-09-27 08:43:35, 3842 s, peak 4.91 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