naphthalene+vinyl+CHO C13H10O
B_199b58057a · SMILES C=C(C=O)c1cccc2ccccc12 · InChIKey NEGUEPHJQDBQJT-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1803 cm⁻¹ (5.5 µm), 131 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 | 48.6 | 2.16 | 68.3 | +19.7 |
| 2 | 82.0 | 0.22 | 97.3 | +15.4 |
| 3 | 99.3 | 2.02 | 126.1 | +26.8 |
| 4 | 172.3 | 0.41 | 188.6 | +16.3 |
| 5 | 190.1 | 0.71 | 202.7 | +12.6 |
| 6 | 199.8 | 6.45 | 219.6 | +19.7 |
| 7 | 277.4 | 4.22 | 283.4 | +6.0 |
| 8 | 329.6 | 1.66 | 337.2 | +7.6 |
| 9 | 367.7 | 3.52 | 375.1 | +7.4 |
| 10 | 391.5 | 3.38 | 401.0 | +9.5 |
| 11 | 447.9 | 5.97 | 456.9 | +9.0 |
| 12 | 483.0 | 0.16 | 495.5 | +12.5 |
| 13 | 496.1 | 0.94 | 503.1 | +7.0 |
| 14 | 536.4 | 1.34 | 541.0 | +4.6 |
| 15 | 569.3 | 1.46 | 576.0 | +6.7 |
| 16 | 581.5 | 1.24 | 594.4 | +12.9 |
| 17 | 653.1 | 4.64 | 658.5 | +5.4 |
| 18 | 657.7 | 3.14 | 671.2 | +13.6 |
| 19 | 731.3 | 4.51 | 735.7 | +4.5 |
| 20 | 751.4 | 8.90 | 759.7 | +8.3 |
| 21 | 755.5 | 0.34 | 768.3 | +12.8 |
| 22 | 797.9 | 49.22 | 813.5 | +15.6 |
| 23 | 808.3 | 0.11 | 816.7 | +8.4 |
| 24 | 820.9 | 23.84 | 838.4 | +17.5 |
| 25 | 871.4 | 5.71 | 880.7 | +9.3 |
| 26 | 884.6 | 1.23 | 905.5 | +20.9 |
| 27 | 923.3 | 4.64 | 951.4 | +28.1 |
| 28 | 949.2 | 49.04 | 965.3 | +16.1 |
| 29 | 958.5 | 0.93 | 991.4 | +32.9 |
| 30 | 979.1 | 1.76 | 1011.4 | +32.3 |
| 31 | 988.3 | 29.29 | 1014.7 | +26.4 |
| 32 | 993.5 | 0.26 | 1027.1 | +33.5 |
| 33 | 1024.8 | 2.50 | 1032.5 | +7.7 |
| 34 | 1032.8 | 3.15 | 1051.7 | +18.9 |
| 35 | 1058.4 | 2.63 | 1067.8 | +9.4 |
| 36 | 1095.4 | 2.49 | 1104.3 | +8.9 |
| 37 | 1166.1 | 0.94 | 1170.6 | +4.5 |
| 38 | 1182.0 | 1.10 | 1177.6 | -4.3 |
| 39 | 1195.9 | 0.36 | 1197.3 | +1.5 |
| 40 | 1221.0 | 5.02 | 1229.5 | +8.5 |
| 41 | 1246.6 | 1.98 | 1242.9 | -3.7 |
| 42 | 1283.1 | 6.16 | 1294.7 | +11.6 |
| 43 | 1317.8 | 5.99 | 1334.3 | +16.6 |
| 44 | 1382.2 | 3.21 | 1376.7 | -5.5 |
| 45 | 1407.7 | 0.42 | 1415.7 | +8.0 |
| 46 | 1426.0 | 17.26 | 1428.0 | +2.0 |
| 47 | 1439.5 | 15.74 | 1442.8 | +3.4 |
| 48 | 1455.8 | 6.12 | 1462.8 | +7.0 |
| 49 | 1484.9 | 1.71 | 1497.2 | +12.3 |
| 50 | 1508.6 | 0.10 | 1527.2 | +18.6 |
| 51 | 1563.3 | 7.51 | 1592.4 | +29.1 |
| 52 | 1631.2 | 0.91 | 1667.6 | +36.4 |
| 53 | 1650.6 | 5.70 | 1676.5 | +25.9 |
| 54 | 1676.1 | 53.97 | 1713.8 | +37.7 |
| 55 | 1678.6 | 6.26 | 1722.6 | +44.0 |
| 56 | 1802.9 | 130.65 | 1835.4 | +32.5 |
| 57 | 2946.1 | 92.03 | 2996.1 | +50.0 |
| 58 | 3174.1 | 3.51 | 3212.5 | +38.4 |
| 59 | 3179.6 | 1.03 | 3223.6 | +43.9 |
| 60 | 3182.9 | 2.52 | 3225.9 | +43.0 |
| 61 | 3190.4 | 4.53 | 3233.8 | +43.3 |
| 62 | 3194.7 | 15.19 | 3238.2 | +43.5 |
| 63 | 3202.3 | 33.33 | 3246.0 | +43.8 |
| 64 | 3208.7 | 27.58 | 3251.7 | +43.1 |
| 65 | 3212.6 | 15.87 | 3255.4 | +42.8 |
| 66 | 3264.7 | 1.44 | 3308.7 | +44.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 12 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, 2026-09-27 02:54:31 → 2026-09-27 04:02:52, 4101 s, peak 5.17 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