naphthalene+CN+vinyl C13H9N
B_0f27b44587 · SMILES C=Cc1ccc2cc(C#N)ccc2c1 · InChIKey HUBTWVNMNAGSTM-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 2345 cm⁻¹ (4.3 µm), 61 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)
63 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 | 46.1 | 0.49 | 62.2 | +16.1 |
| 2 | 82.5 | 1.12 | 82.6 | +0.0 |
| 3 | 120.8 | 3.70 | 136.9 | +16.1 |
| 4 | 169.1 | 2.76 | 174.1 | +5.0 |
| 5 | 183.2 | 1.60 | 187.6 | +4.5 |
| 6 | 203.4 | 2.18 | 214.2 | +10.8 |
| 7 | 291.1 | 0.05 | 300.1 | +9.0 |
| 8 | 324.2 | 0.13 | 326.1 | +1.9 |
| 9 | 372.2 | 2.74 | 383.8 | +11.5 |
| 10 | 399.5 | 0.31 | 413.2 | +13.7 |
| 11 | 461.4 | 6.43 | 473.1 | +11.8 |
| 12 | 491.8 | 5.84 | 494.8 | +3.0 |
| 13 | 491.9 | 1.48 | 502.8 | +10.9 |
| 14 | 525.7 | 0.33 | 530.8 | +5.1 |
| 15 | 550.5 | 0.05 | 561.1 | +10.6 |
| 16 | 575.7 | 1.36 | 591.0 | +15.3 |
| 17 | 593.0 | 0.07 | 596.3 | +3.3 |
| 18 | 646.8 | 5.99 | 656.3 | +9.5 |
| 19 | 684.6 | 1.53 | 688.2 | +3.6 |
| 20 | 729.8 | 0.98 | 736.4 | +6.6 |
| 21 | 757.0 | 0.91 | 764.6 | +7.6 |
| 22 | 780.8 | 0.03 | 797.2 | +16.4 |
| 23 | 830.1 | 0.15 | 840.5 | +10.4 |
| 24 | 833.2 | 23.82 | 847.0 | +13.9 |
| 25 | 836.3 | 3.35 | 848.3 | +12.1 |
| 26 | 913.5 | 13.23 | 937.5 | +24.0 |
| 27 | 920.7 | 29.76 | 948.0 | +27.2 |
| 28 | 931.9 | 36.23 | 951.0 | +19.1 |
| 29 | 942.1 | 3.26 | 960.4 | +18.3 |
| 30 | 970.7 | 0.55 | 993.1 | +22.4 |
| 31 | 975.4 | 0.01 | 998.9 | +23.5 |
| 32 | 983.2 | 0.07 | 1004.1 | +20.9 |
| 33 | 1034.6 | 14.40 | 1044.7 | +10.2 |
| 34 | 1051.6 | 6.54 | 1052.0 | +0.5 |
| 35 | 1160.0 | 3.58 | 1165.9 | +5.8 |
| 36 | 1186.3 | 0.97 | 1185.9 | -0.4 |
| 37 | 1201.8 | 4.63 | 1199.0 | -2.8 |
| 38 | 1210.8 | 0.50 | 1216.9 | +6.1 |
| 39 | 1268.3 | 2.32 | 1267.9 | -0.5 |
| 40 | 1298.3 | 1.02 | 1308.6 | +10.3 |
| 41 | 1304.4 | 7.08 | 1313.4 | +9.0 |
| 42 | 1349.2 | 4.10 | 1352.2 | +3.0 |
| 43 | 1381.4 | 1.75 | 1386.8 | +5.4 |
| 44 | 1417.8 | 5.06 | 1409.6 | -8.2 |
| 45 | 1419.0 | 5.12 | 1422.7 | +3.7 |
| 46 | 1448.2 | 5.40 | 1468.1 | +20.0 |
| 47 | 1483.7 | 4.56 | 1488.8 | +5.2 |
| 48 | 1527.0 | 1.13 | 1546.5 | +19.5 |
| 49 | 1548.4 | 5.61 | 1575.4 | +27.0 |
| 50 | 1615.3 | 0.12 | 1646.0 | +30.7 |
| 51 | 1653.9 | 3.02 | 1683.0 | +29.1 |
| 52 | 1680.8 | 27.90 | 1730.1 | +49.3 |
| 53 | 1711.7 | 7.61 | 1748.7 | +37.0 |
| 54 | 2344.7 | 61.23 | 2385.0 | +40.3 |
| 55 | 3155.4 | 14.26 | 3198.8 | +43.4 |
| 56 | 3175.5 | 4.26 | 3215.7 | +40.2 |
| 57 | 3178.6 | 14.36 | 3222.9 | +44.2 |
| 58 | 3187.3 | 4.81 | 3230.7 | +43.3 |
| 59 | 3192.2 | 9.27 | 3234.9 | +42.7 |
| 60 | 3206.4 | 3.60 | 3249.1 | +42.8 |
| 61 | 3214.4 | 13.57 | 3258.4 | +44.0 |
| 62 | 3221.5 | 7.13 | 3263.5 | +42.0 |
| 63 | 3253.1 | 14.55 | 3297.1 | +44.0 |
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, 2026-09-26 16:08:13 → 2026-09-26 17:04:33, 3380 s, peak 4.47 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