naphthalene+vinyl+vinyl C14H12
B_25d37efcaa · SMILES C=Cc1cccc2c(C=C)cccc12 · InChIKey JQKOWSFGWIKBDS-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
28 infrared-active bands (500–3500 cm⁻¹); the strongest at 809 cm⁻¹ (12.4 µm), 67 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)
72 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 | 56.8 | 0.10 | 63.3 | +6.5 |
| 2 | 97.5 | 0.12 | 107.6 | +10.1 |
| 3 | 103.6 | 0.00 | 114.3 | +10.7 |
| 4 | 164.6 | 0.00 | 172.9 | +8.3 |
| 5 | 183.7 | 0.64 | 197.8 | +14.1 |
| 6 | 204.8 | 0.59 | 209.9 | +5.1 |
| 7 | 261.4 | 4.55 | 253.4 | -8.0 |
| 8 | 278.4 | 0.00 | 276.6 | -1.7 |
| 9 | 338.9 | 0.00 | 340.3 | +1.4 |
| 10 | 364.4 | 2.94 | 369.9 | +5.5 |
| 11 | 443.6 | 0.00 | 449.9 | +6.3 |
| 12 | 482.1 | 0.00 | 492.1 | +10.0 |
| 13 | 490.0 | 0.76 | 492.6 | +2.6 |
| 14 | 490.9 | 4.50 | 494.0 | +3.1 |
| 15 | 530.7 | 11.49 | 535.7 | +5.0 |
| 16 | 554.3 | 0.01 | 557.9 | +3.6 |
| 17 | 601.1 | 1.21 | 613.8 | +12.7 |
| 18 | 643.7 | 3.26 | 649.1 | +5.4 |
| 19 | 666.4 | 0.00 | 673.0 | +6.6 |
| 20 | 703.7 | 0.00 | 707.8 | +4.1 |
| 21 | 749.8 | 6.71 | 758.8 | +9.0 |
| 22 | 751.7 | 0.00 | 763.1 | +11.4 |
| 23 | 801.5 | 3.09 | 806.0 | +4.4 |
| 24 | 809.0 | 66.84 | 822.3 | +13.3 |
| 25 | 856.4 | 0.00 | 872.0 | +15.6 |
| 26 | 867.7 | 0.00 | 876.9 | +9.2 |
| 27 | 877.4 | 2.50 | 887.9 | +10.5 |
| 28 | 923.3 | 7.20 | 949.7 | +26.4 |
| 29 | 924.0 | 0.00 | 950.1 | +26.1 |
| 30 | 936.3 | 0.16 | 963.3 | +27.0 |
| 31 | 936.7 | 63.08 | 963.6 | +27.0 |
| 32 | 975.0 | 1.33 | 1006.8 | +31.8 |
| 33 | 977.8 | 0.00 | 1007.5 | +29.7 |
| 34 | 1036.0 | 31.93 | 1045.8 | +9.8 |
| 35 | 1036.5 | 0.01 | 1045.9 | +9.5 |
| 36 | 1055.1 | 0.01 | 1056.0 | +0.9 |
| 37 | 1061.8 | 8.50 | 1063.3 | +1.5 |
| 38 | 1104.5 | 0.00 | 1115.1 | +10.6 |
| 39 | 1115.0 | 6.64 | 1117.6 | +2.6 |
| 40 | 1166.8 | 0.00 | 1178.3 | +11.6 |
| 41 | 1210.1 | 0.16 | 1194.6 | -15.5 |
| 42 | 1210.2 | 0.87 | 1215.8 | +5.6 |
| 43 | 1244.2 | 3.10 | 1236.2 | -8.0 |
| 44 | 1264.8 | 0.00 | 1281.9 | +17.1 |
| 45 | 1294.1 | 0.05 | 1303.1 | +9.0 |
| 46 | 1335.3 | 4.40 | 1336.6 | +1.3 |
| 47 | 1344.2 | 0.00 | 1342.8 | -1.3 |
| 48 | 1376.6 | 9.18 | 1373.4 | -3.2 |
| 49 | 1395.7 | 0.00 | 1403.2 | +7.5 |
| 50 | 1443.7 | 0.30 | 1444.6 | +0.9 |
| 51 | 1443.8 | 3.69 | 1457.9 | +14.1 |
| 52 | 1475.8 | 0.01 | 1479.4 | +3.6 |
| 53 | 1478.7 | 9.63 | 1489.1 | +10.5 |
| 54 | 1512.0 | 0.00 | 1530.7 | +18.6 |
| 55 | 1561.7 | 4.25 | 1592.0 | +30.3 |
| 56 | 1632.8 | 0.00 | 1671.8 | +39.0 |
| 57 | 1645.2 | 5.77 | 1672.5 | +27.3 |
| 58 | 1662.5 | 0.00 | 1704.3 | +41.8 |
| 59 | 1706.4 | 14.14 | 1739.3 | +32.9 |
| 60 | 1707.6 | 0.33 | 1740.2 | +32.6 |
| 61 | 3159.3 | 0.37 | 3200.1 | +40.8 |
| 62 | 3159.3 | 20.30 | 3200.2 | +40.9 |
| 63 | 3168.3 | 2.88 | 3213.2 | +44.9 |
| 64 | 3168.7 | 12.61 | 3213.7 | +44.9 |
| 65 | 3187.7 | 14.80 | 3231.0 | +43.3 |
| 66 | 3188.4 | 0.03 | 3231.5 | +43.2 |
| 67 | 3206.1 | 0.00 | 3250.1 | +44.0 |
| 68 | 3206.6 | 34.38 | 3250.2 | +43.6 |
| 69 | 3221.6 | 30.66 | 3266.6 | +45.0 |
| 70 | 3222.4 | 2.83 | 3267.4 | +45.0 |
| 71 | 3246.1 | 33.45 | 3290.3 | +44.3 |
| 72 | 3246.1 | 1.13 | 3290.3 | +44.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 10 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 17:48:32 → 2026-09-28 19:01:58, 4406 s, peak 5.26 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