naphthalene+COOH+ C11H8O2
P3c_07cadc7923 · SMILES O=C(O)c1ccc2ccccc2c1 · InChIKey UOBYKYZJUGYBDK-UHFFFAOYSA-N
Cheap level done analytic check agrees
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.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 55.4 | 91.8 | +36.4 |
| 2 | 85.1 | 102.9 | +17.8 |
| 3 | 159.4 | 171.5 | +12.0 |
| 4 | 177.7 | 184.4 | +6.7 |
| 5 | 234.2 | 251.0 | +16.9 |
| 6 | 321.8 | 323.2 | +1.4 |
| 7 | 348.3 | 355.6 | +7.3 |
| 8 | 385.8 | 396.1 | +10.3 |
| 9 | 426.3 | 436.8 | +10.6 |
| 10 | 453.1 | 463.9 | +10.8 |
| 11 | 493.9 | 479.9 | -14.0 |
| 12 | 508.7 | 516.0 | +7.3 |
| 13 | 549.0 | 565.6 | +16.7 |
| 14 | 581.0 | 580.1 | -0.9 |
| 15 | 619.8 | 617.5 | -2.2 |
| 16 | 641.7 | 673.0 | +31.2 |
| 17 | 713.4 | 723.2 | +9.8 |
| 18 | 736.3 | 746.0 | +9.7 |
| 19 | 751.8 | 766.0 | +14.2 |
| 20 | 769.0 | 781.4 | +12.4 |
| 21 | 782.5 | 789.8 | +7.4 |
| 22 | 867.2 | 885.4 | +18.2 |
| 23 | 887.2 | 893.7 | +6.5 |
| 24 | 911.6 | 930.9 | +19.3 |
| 25 | 956.9 | 965.1 | +8.2 |
| 26 | 959.5 | 977.0 | +17.4 |
| 27 | 991.5 | 1015.4 | +23.9 |
| 28 | 1014.6 | 1034.0 | +19.4 |
| 29 | 1026.8 | 1052.9 | +26.1 |
| 30 | 1059.8 | 1068.1 | +8.3 |
| 31 | 1114.3 | 1121.5 | +7.2 |
| 32 | 1133.4 | 1141.0 | +7.7 |
| 33 | 1147.2 | 1149.5 | +2.3 |
| 34 | 1201.1 | 1204.7 | +3.6 |
| 35 | 1207.5 | 1223.6 | +16.2 |
| 36 | 1249.8 | 1239.9 | -9.8 |
| 37 | 1268.2 | 1260.0 | -8.2 |
| 38 | 1311.3 | 1320.6 | +9.3 |
| 39 | 1383.1 | 1389.5 | +6.4 |
| 40 | 1396.6 | 1412.7 | +16.1 |
| 41 | 1424.1 | 1423.9 | -0.2 |
| 42 | 1433.6 | 1442.9 | +9.4 |
| 43 | 1467.1 | 1474.3 | +7.2 |
| 44 | 1515.1 | 1489.9 | -25.2 |
| 45 | 1523.0 | 1532.2 | +9.2 |
| 46 | 1559.4 | 1577.7 | +18.3 |
| 47 | 1588.1 | 1606.2 | +18.1 |
| 48 | 1634.8 | 1670.9 | +36.1 |
| 49 | 1842.7 | 1882.1 | +39.4 |
| 50 | 3212.7 | 3252.5 | +39.8 |
| 51 | 3215.0 | 3255.0 | +40.0 |
| 52 | 3216.2 | 3255.4 | +39.2 |
| 53 | 3229.0 | 3268.2 | +39.1 |
| 54 | 3232.4 | 3272.9 | +40.4 |
| 55 | 3238.6 | 3278.3 | +39.7 |
| 56 | 3239.3 | 3278.6 | +39.3 |
| 57 | 3678.8 | 3714.8 | +35.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 09:30:07 → 2026-10-08 11:19:19, 6551 s, peak 3.82 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest