naphthalene+vinyl+ethynyl C14H10
B_0d4eef8405 · SMILES C#Cc1c(C=C)ccc2ccccc12 · InChIKey FLOZQMGPIAHUPI-UHFFFAOYSA-N
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 3493 cm⁻¹ (2.9 µm), 86 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 | 25.3 | 0.00 | 53.3 | +28.0 |
| 2 | 88.6 | 0.01 | 98.2 | +9.7 |
| 3 | 121.5 | 0.76 | 131.6 | +10.1 |
| 4 | 152.5 | 0.12 | 170.4 | +17.9 |
| 5 | 197.1 | 2.13 | 205.2 | +8.1 |
| 6 | 204.0 | 0.84 | 212.3 | +8.4 |
| 7 | 270.7 | 0.92 | 278.9 | +8.2 |
| 8 | 354.7 | 2.54 | 362.6 | +7.9 |
| 9 | 384.6 | 0.01 | 399.8 | +15.1 |
| 10 | 397.0 | 2.07 | 405.7 | +8.8 |
| 11 | 451.6 | 0.45 | 455.8 | +4.3 |
| 12 | 455.8 | 4.11 | 465.1 | +9.3 |
| 13 | 493.0 | 0.00 | 502.0 | +9.0 |
| 14 | 501.0 | 0.05 | 509.7 | +8.8 |
| 15 | 547.0 | 40.75 | 553.0 | +5.9 |
| 16 | 549.4 | 0.36 | 595.1 | +45.7 |
| 17 | 582.5 | 3.45 | 637.2 | +54.7 |
| 18 | 631.0 | 1.84 | 638.9 | +7.9 |
| 19 | 639.5 | 42.29 | 654.8 | +15.3 |
| 20 | 646.9 | 13.39 | 691.7 | +44.9 |
| 21 | 694.3 | 0.55 | 700.0 | +5.7 |
| 22 | 728.0 | 3.02 | 733.7 | +5.8 |
| 23 | 731.4 | 0.21 | 741.1 | +9.8 |
| 24 | 774.1 | 23.94 | 785.7 | +11.5 |
| 25 | 807.9 | 0.66 | 824.8 | +16.8 |
| 26 | 842.0 | 38.93 | 856.2 | +14.2 |
| 27 | 869.4 | 0.25 | 876.7 | +7.3 |
| 28 | 888.4 | 1.04 | 907.1 | +18.7 |
| 29 | 926.1 | 38.86 | 943.3 | +17.2 |
| 30 | 933.7 | 1.63 | 959.7 | +26.0 |
| 31 | 955.2 | 0.98 | 987.3 | +32.1 |
| 32 | 966.1 | 0.88 | 999.8 | +33.6 |
| 33 | 993.6 | 0.01 | 1023.5 | +30.0 |
| 34 | 1043.8 | 11.28 | 1056.0 | +12.3 |
| 35 | 1055.2 | 0.70 | 1058.3 | +3.1 |
| 36 | 1063.0 | 9.03 | 1073.2 | +10.2 |
| 37 | 1077.0 | 2.78 | 1090.3 | +13.4 |
| 38 | 1181.7 | 0.60 | 1171.3 | -10.4 |
| 39 | 1191.8 | 0.99 | 1189.8 | -2.0 |
| 40 | 1218.5 | 1.17 | 1216.6 | -1.9 |
| 41 | 1251.5 | 0.64 | 1244.3 | -7.2 |
| 42 | 1272.1 | 4.47 | 1287.8 | +15.7 |
| 43 | 1299.5 | 3.40 | 1308.5 | +9.1 |
| 44 | 1358.3 | 0.02 | 1363.8 | +5.5 |
| 45 | 1371.1 | 4.13 | 1371.4 | +0.4 |
| 46 | 1407.5 | 3.32 | 1415.1 | +7.6 |
| 47 | 1415.1 | 3.82 | 1424.6 | +9.5 |
| 48 | 1469.2 | 1.20 | 1483.0 | +13.8 |
| 49 | 1486.9 | 5.51 | 1494.1 | +7.3 |
| 50 | 1509.3 | 0.11 | 1523.7 | +14.4 |
| 51 | 1562.8 | 7.08 | 1591.0 | +28.2 |
| 52 | 1604.6 | 3.80 | 1637.4 | +32.8 |
| 53 | 1650.7 | 5.60 | 1680.4 | +29.7 |
| 54 | 1674.3 | 1.13 | 1718.3 | +44.0 |
| 55 | 1706.2 | 5.43 | 1741.0 | +34.8 |
| 56 | 2206.5 | 2.51 | 2244.3 | +37.8 |
| 57 | 3172.1 | 5.80 | 3211.1 | +39.1 |
| 58 | 3179.3 | 0.50 | 3223.1 | +43.8 |
| 59 | 3184.3 | 5.49 | 3227.7 | +43.4 |
| 60 | 3191.3 | 18.37 | 3234.3 | +43.0 |
| 61 | 3192.9 | 6.38 | 3239.5 | +46.6 |
| 62 | 3206.2 | 32.73 | 3248.9 | +42.8 |
| 63 | 3215.2 | 17.90 | 3259.0 | +43.8 |
| 64 | 3221.0 | 11.03 | 3264.9 | +43.9 |
| 65 | 3249.6 | 16.63 | 3294.4 | +44.8 |
| 66 | 3493.1 | 85.89 | 3527.8 | +34.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 9 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 19:05:44 → 2026-09-27 20:07:21, 3696 s, peak 4.88 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