naphthalene+OH+OH C10H8O2
B_1a70b2bc05 · SMILES Oc1ccc2cc(O)ccc2c1 · InChIKey MNZMMCVIXORAQL-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)
54 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 | 93.5 | 107.6 | +14.1 |
| 2 | 184.1 | 191.5 | +7.4 |
| 3 | 226.8 | 240.1 | +13.3 |
| 4 | 245.8 | 254.8 | +9.0 |
| 5 | 308.6 | 370.9 | +62.4 |
| 6 | 363.1 | 392.7 | +29.6 |
| 7 | 369.8 | 406.1 | +36.3 |
| 8 | 395.6 | 425.6 | +30.1 |
| 9 | 409.7 | 439.3 | +29.6 |
| 10 | 432.4 | 441.0 | +8.6 |
| 11 | 475.0 | 484.8 | +9.8 |
| 12 | 482.0 | 493.3 | +11.3 |
| 13 | 540.0 | 544.1 | +4.1 |
| 14 | 577.3 | 588.5 | +11.2 |
| 15 | 597.2 | 600.0 | +2.8 |
| 16 | 663.2 | 681.1 | +17.9 |
| 17 | 702.3 | 705.2 | +2.9 |
| 18 | 749.3 | 768.0 | +18.7 |
| 19 | 773.5 | 780.7 | +7.2 |
| 20 | 796.0 | 815.6 | +19.6 |
| 21 | 825.9 | 842.4 | +16.6 |
| 22 | 844.1 | 869.8 | +25.8 |
| 23 | 865.7 | 874.6 | +8.9 |
| 24 | 881.9 | 904.9 | +23.0 |
| 25 | 933.3 | 968.6 | +35.3 |
| 26 | 962.3 | 975.7 | +13.4 |
| 27 | 967.2 | 994.0 | +26.8 |
| 28 | 991.1 | 1001.5 | +10.4 |
| 29 | 1151.3 | 1150.2 | -1.2 |
| 30 | 1176.4 | 1163.5 | -12.9 |
| 31 | 1186.9 | 1184.1 | -2.8 |
| 32 | 1212.9 | 1226.9 | +14.0 |
| 33 | 1222.4 | 1240.7 | +18.3 |
| 34 | 1235.0 | 1257.1 | +22.1 |
| 35 | 1293.7 | 1301.5 | +7.8 |
| 36 | 1310.6 | 1313.8 | +3.2 |
| 37 | 1328.0 | 1337.9 | +9.8 |
| 38 | 1412.1 | 1421.9 | +9.8 |
| 39 | 1422.7 | 1424.0 | +1.3 |
| 40 | 1435.6 | 1436.3 | +0.7 |
| 41 | 1498.0 | 1517.4 | +19.4 |
| 42 | 1539.7 | 1560.2 | +20.5 |
| 43 | 1579.0 | 1609.5 | +30.5 |
| 44 | 1637.4 | 1669.8 | +32.4 |
| 45 | 1678.0 | 1706.0 | +27.9 |
| 46 | 1699.1 | 1744.7 | +45.5 |
| 47 | 3159.9 | 3205.0 | +45.1 |
| 48 | 3162.9 | 3207.2 | +44.4 |
| 49 | 3187.1 | 3230.8 | +43.7 |
| 50 | 3189.1 | 3233.0 | +43.9 |
| 51 | 3204.6 | 3248.0 | +43.4 |
| 52 | 3216.6 | 3259.5 | +42.9 |
| 53 | 3748.1 | 3787.9 | +39.8 |
| 54 | 3756.0 | 3795.4 | +39.4 |
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, 2026-09-28 16:15:40 → 2026-09-28 16:52:55, 2235 s, peak 3.69 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest