naphthalene+COOH+ethynyl C13H8O2
B_7603fb9c18 · SMILES C#Cc1cccc2cc(C(=O)O)ccc12 · InChIKey DRBKSABBNPZXOG-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1819 cm⁻¹ (5.5 µm), 368 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 | 55.2 | 1.03 | 82.4 | +27.2 |
| 2 | 75.7 | 0.00 | 99.1 | +23.4 |
| 3 | 117.9 | 0.43 | 132.9 | +15.0 |
| 4 | 123.8 | 0.00 | 144.6 | +20.8 |
| 5 | 175.6 | 0.47 | 190.0 | +14.4 |
| 6 | 206.9 | 2.12 | 221.2 | +14.2 |
| 7 | 244.5 | 0.04 | 259.1 | +14.6 |
| 8 | 315.8 | 0.53 | 324.2 | +8.4 |
| 9 | 356.8 | 5.21 | 365.9 | +9.1 |
| 10 | 378.2 | 1.55 | 396.5 | +18.3 |
| 11 | 446.7 | 0.39 | 450.9 | +4.2 |
| 12 | 458.1 | 7.54 | 469.2 | +11.1 |
| 13 | 486.3 | 6.93 | 500.8 | +14.5 |
| 14 | 492.6 | 21.92 | 502.1 | +9.6 |
| 15 | 555.3 | 3.45 | 560.3 | +5.1 |
| 16 | 559.7 | 41.90 | 584.4 | +24.7 |
| 17 | 576.5 | 6.10 | 604.9 | +28.4 |
| 18 | 583.4 | 9.06 | 619.0 | +35.5 |
| 19 | 610.3 | 29.38 | 646.8 | +36.5 |
| 20 | 625.9 | 73.62 | 653.6 | +27.7 |
| 21 | 637.8 | 31.77 | 681.1 | +43.3 |
| 22 | 659.4 | 9.59 | 695.6 | +36.2 |
| 23 | 704.9 | 24.06 | 714.1 | +9.2 |
| 24 | 724.4 | 21.95 | 730.9 | +6.5 |
| 25 | 752.8 | 12.33 | 769.1 | +16.3 |
| 26 | 788.6 | 54.26 | 805.1 | +16.5 |
| 27 | 817.5 | 27.68 | 834.6 | +17.1 |
| 28 | 845.2 | 0.37 | 852.2 | +7.0 |
| 29 | 871.1 | 9.46 | 887.4 | +16.2 |
| 30 | 917.9 | 7.01 | 943.5 | +25.7 |
| 31 | 940.3 | 0.72 | 950.5 | +10.3 |
| 32 | 940.6 | 3.07 | 965.8 | +25.3 |
| 33 | 982.1 | 1.30 | 1015.0 | +32.9 |
| 34 | 999.1 | 0.15 | 1028.3 | +29.1 |
| 35 | 1043.3 | 7.38 | 1050.3 | +7.0 |
| 36 | 1104.8 | 0.16 | 1113.7 | +8.9 |
| 37 | 1113.3 | 116.70 | 1127.1 | +13.8 |
| 38 | 1181.1 | 47.86 | 1182.5 | +1.4 |
| 39 | 1200.7 | 118.02 | 1188.8 | -11.9 |
| 40 | 1204.3 | 120.51 | 1211.7 | +7.4 |
| 41 | 1250.8 | 24.33 | 1255.3 | +4.5 |
| 42 | 1264.9 | 17.12 | 1277.8 | +12.9 |
| 43 | 1303.3 | 2.08 | 1309.8 | +6.5 |
| 44 | 1368.1 | 12.80 | 1357.7 | -10.4 |
| 45 | 1394.4 | 128.47 | 1413.9 | +19.5 |
| 46 | 1407.1 | 35.82 | 1415.7 | +8.5 |
| 47 | 1419.2 | 9.51 | 1427.0 | +7.8 |
| 48 | 1473.6 | 1.54 | 1489.0 | +15.4 |
| 49 | 1509.5 | 11.55 | 1525.2 | +15.7 |
| 50 | 1555.7 | 5.21 | 1587.5 | +31.8 |
| 51 | 1627.4 | 3.49 | 1661.9 | +34.5 |
| 52 | 1643.0 | 5.31 | 1671.7 | +28.7 |
| 53 | 1676.7 | 19.78 | 1721.4 | +44.7 |
| 54 | 1819.3 | 368.18 | 1854.7 | +35.4 |
| 55 | 2220.0 | 0.89 | 2258.0 | +38.1 |
| 56 | 3187.7 | 1.13 | 3230.7 | +43.0 |
| 57 | 3203.9 | 15.25 | 3246.5 | +42.5 |
| 58 | 3213.5 | 2.00 | 3256.8 | +43.3 |
| 59 | 3218.2 | 13.84 | 3260.7 | +42.5 |
| 60 | 3220.3 | 2.91 | 3263.6 | +43.2 |
| 61 | 3232.0 | 2.39 | 3275.0 | +43.0 |
| 62 | 3493.4 | 87.94 | 3528.0 | +34.6 |
| 63 | 3699.2 | 85.40 | 3739.1 | +39.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-16, 2026-09-30 05:02:38 → 2026-09-30 06:07:12, 3874 s, peak 4.94 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