naphthalene+COOH C11H8O2
B_07cadc7923 · SMILES O=C(O)c1ccc2ccccc2c1 · InChIKey UOBYKYZJUGYBDK-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1817 cm⁻¹ (5.5 µm), 381 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)
57 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 | 59.6 | 0.91 | 95.1 | +35.5 |
| 2 | 89.6 | 0.23 | 106.5 | +16.8 |
| 3 | 164.6 | 1.18 | 176.4 | +11.8 |
| 4 | 189.4 | 0.51 | 194.4 | +5.0 |
| 5 | 244.8 | 0.01 | 259.7 | +14.9 |
| 6 | 331.8 | 1.80 | 336.1 | +4.3 |
| 7 | 356.8 | 1.86 | 365.5 | +8.6 |
| 8 | 400.7 | 1.11 | 414.9 | +14.2 |
| 9 | 483.2 | 18.01 | 494.8 | +11.6 |
| 10 | 497.4 | 1.59 | 508.4 | +10.9 |
| 11 | 508.8 | 17.69 | 516.5 | +7.7 |
| 12 | 525.3 | 0.04 | 529.0 | +3.8 |
| 13 | 593.9 | 48.23 | 601.9 | +7.9 |
| 14 | 596.3 | 25.07 | 622.9 | +26.6 |
| 15 | 642.5 | 6.00 | 646.8 | +4.3 |
| 16 | 651.0 | 39.14 | 677.1 | +26.1 |
| 17 | 714.6 | 37.45 | 724.2 | +9.6 |
| 18 | 747.3 | 3.36 | 759.8 | +12.6 |
| 19 | 780.3 | 38.22 | 791.5 | +11.3 |
| 20 | 782.5 | 0.21 | 795.6 | +13.0 |
| 21 | 792.5 | 50.68 | 807.9 | +15.4 |
| 22 | 848.7 | 11.70 | 863.3 | +14.6 |
| 23 | 887.9 | 10.26 | 899.2 | +11.3 |
| 24 | 891.3 | 0.80 | 907.0 | +15.7 |
| 25 | 932.4 | 4.56 | 958.3 | +25.9 |
| 26 | 962.9 | 4.75 | 978.5 | +15.6 |
| 27 | 969.6 | 2.16 | 996.1 | +26.6 |
| 28 | 989.4 | 0.05 | 1014.7 | +25.4 |
| 29 | 997.0 | 0.03 | 1026.4 | +29.4 |
| 30 | 1051.1 | 1.69 | 1061.7 | +10.6 |
| 31 | 1106.7 | 78.60 | 1120.4 | +13.6 |
| 32 | 1157.5 | 87.35 | 1161.9 | +4.4 |
| 33 | 1181.8 | 4.63 | 1170.9 | -10.9 |
| 34 | 1189.4 | 12.73 | 1187.3 | -2.2 |
| 35 | 1204.5 | 208.63 | 1220.0 | +15.5 |
| 36 | 1247.8 | 21.89 | 1254.5 | +6.7 |
| 37 | 1281.5 | 10.46 | 1291.7 | +10.2 |
| 38 | 1298.9 | 7.43 | 1307.7 | +8.8 |
| 39 | 1390.2 | 58.14 | 1392.6 | +2.3 |
| 40 | 1397.5 | 81.74 | 1403.8 | +6.3 |
| 41 | 1413.8 | 6.10 | 1420.2 | +6.4 |
| 42 | 1429.2 | 19.63 | 1434.9 | +5.7 |
| 43 | 1485.1 | 1.96 | 1501.1 | +16.0 |
| 44 | 1518.5 | 20.47 | 1534.7 | +16.3 |
| 45 | 1562.8 | 1.78 | 1591.4 | +28.6 |
| 46 | 1626.4 | 2.24 | 1658.0 | +31.6 |
| 47 | 1659.2 | 6.57 | 1686.5 | +27.3 |
| 48 | 1685.2 | 16.04 | 1732.2 | +47.0 |
| 49 | 1817.2 | 380.95 | 1853.1 | +35.9 |
| 50 | 3180.4 | 2.04 | 3223.6 | +43.2 |
| 51 | 3184.7 | 1.73 | 3228.2 | +43.5 |
| 52 | 3188.0 | 9.23 | 3231.0 | +43.0 |
| 53 | 3198.0 | 30.17 | 3240.8 | +42.8 |
| 54 | 3210.8 | 28.04 | 3253.4 | +42.6 |
| 55 | 3218.3 | 2.09 | 3261.9 | +43.6 |
| 56 | 3229.8 | 3.17 | 3272.6 | +42.8 |
| 57 | 3699.8 | 81.51 | 3739.8 | +40.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-26 01:52:51 → 2026-09-26 02:39:07, 2775 s, peak 4.0 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