naphthalene+OH+CHO C11H8O2
B_012aa0a84c · SMILES O=Cc1ccc2cccc(O)c2c1 · InChIKey CLQIYERERYTRGT-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 | 88.5 | +33.0 |
| 2 | 94.4 | 134.4 | +40.0 |
| 3 | 166.3 | 176.6 | +10.3 |
| 4 | 191.4 | 212.2 | +20.9 |
| 5 | 202.3 | 246.9 | +44.6 |
| 6 | 239.0 | 278.2 | +39.2 |
| 7 | 303.8 | 316.4 | +12.7 |
| 8 | 317.8 | 323.5 | +5.8 |
| 9 | 379.1 | 382.9 | +3.9 |
| 10 | 431.7 | 441.0 | +9.3 |
| 11 | 477.0 | 484.4 | +7.4 |
| 12 | 508.0 | 520.5 | +12.5 |
| 13 | 529.8 | 536.7 | +6.9 |
| 14 | 538.5 | 542.5 | +4.0 |
| 15 | 574.8 | 585.9 | +11.1 |
| 16 | 639.5 | 644.3 | +4.8 |
| 17 | 661.3 | 678.7 | +17.4 |
| 18 | 733.5 | 740.9 | +7.4 |
| 19 | 756.8 | 767.4 | +10.5 |
| 20 | 776.9 | 784.5 | +7.6 |
| 21 | 795.6 | 807.2 | +11.6 |
| 22 | 847.0 | 864.3 | +17.3 |
| 23 | 866.0 | 881.5 | +15.5 |
| 24 | 874.2 | 886.7 | +12.5 |
| 25 | 896.5 | 922.5 | +26.0 |
| 26 | 933.9 | 943.6 | +9.7 |
| 27 | 975.1 | 1000.7 | +25.6 |
| 28 | 993.1 | 1021.9 | +28.8 |
| 29 | 1027.2 | 1047.0 | +19.8 |
| 30 | 1065.6 | 1075.8 | +10.2 |
| 31 | 1108.0 | 1117.9 | +9.9 |
| 32 | 1174.7 | 1167.2 | -7.5 |
| 33 | 1190.2 | 1192.8 | +2.6 |
| 34 | 1213.6 | 1217.9 | +4.3 |
| 35 | 1235.6 | 1247.5 | +12.0 |
| 36 | 1259.0 | 1268.9 | +9.9 |
| 37 | 1308.4 | 1312.1 | +3.7 |
| 38 | 1326.8 | 1332.7 | +5.9 |
| 39 | 1388.0 | 1396.2 | +8.2 |
| 40 | 1413.5 | 1419.4 | +5.9 |
| 41 | 1440.6 | 1441.2 | +0.7 |
| 42 | 1443.5 | 1449.0 | +5.4 |
| 43 | 1498.2 | 1515.4 | +17.2 |
| 44 | 1511.4 | 1529.9 | +18.5 |
| 45 | 1564.4 | 1593.8 | +29.4 |
| 46 | 1631.9 | 1664.2 | +32.3 |
| 47 | 1659.0 | 1686.4 | +27.5 |
| 48 | 1686.5 | 1731.9 | +45.3 |
| 49 | 1795.5 | 1830.2 | +34.6 |
| 50 | 2897.3 | 2948.7 | +51.4 |
| 51 | 3142.9 | 3191.3 | +48.4 |
| 52 | 3188.3 | 3232.0 | +43.7 |
| 53 | 3191.5 | 3233.7 | +42.2 |
| 54 | 3206.5 | 3249.0 | +42.5 |
| 55 | 3222.2 | 3264.6 | +42.4 |
| 56 | 3224.1 | 3267.1 | +43.0 |
| 57 | 3776.4 | 3816.2 | +39.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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 11:09:22 → 2026-09-27 12:03:28, 3245 s, peak 4.18 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest