benzene+COOH+COOH C8H6O4
B_0ef4494cfc · SMILES O=C(O)c1cccc(C(=O)O)c1 · InChIKey QQVIHTHCMHWDBS-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)
48 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 | 55.1 | 92.5 | +37.4 |
| 2 | 61.5 | 94.8 | +33.2 |
| 3 | 136.1 | 147.7 | +11.7 |
| 4 | 145.8 | 160.4 | +14.6 |
| 5 | 183.8 | 199.2 | +15.4 |
| 6 | 252.4 | 264.9 | +12.4 |
| 7 | 342.3 | 347.7 | +5.4 |
| 8 | 392.5 | 396.7 | +4.2 |
| 9 | 426.9 | 438.2 | +11.4 |
| 10 | 450.8 | 468.5 | +17.7 |
| 11 | 479.3 | 487.1 | +7.8 |
| 12 | 542.7 | 547.6 | +4.9 |
| 13 | 598.9 | 637.0 | +38.1 |
| 14 | 633.2 | 648.9 | +15.7 |
| 15 | 638.9 | 652.4 | +13.5 |
| 16 | 643.4 | 673.7 | +30.3 |
| 17 | 698.3 | 713.7 | +15.4 |
| 18 | 734.3 | 744.1 | +9.8 |
| 19 | 744.2 | 761.4 | +17.2 |
| 20 | 790.4 | 808.9 | +18.6 |
| 21 | 843.9 | 857.4 | +13.5 |
| 22 | 877.8 | 889.1 | +11.3 |
| 23 | 970.9 | 988.2 | +17.3 |
| 24 | 972.5 | 991.1 | +18.6 |
| 25 | 1007.8 | 1027.0 | +19.2 |
| 26 | 1019.5 | 1034.5 | +15.0 |
| 27 | 1107.3 | 1116.0 | +8.7 |
| 28 | 1125.6 | 1130.0 | +4.4 |
| 29 | 1142.8 | 1157.8 | +15.0 |
| 30 | 1190.6 | 1195.8 | +5.2 |
| 31 | 1206.9 | 1228.5 | +21.7 |
| 32 | 1233.8 | 1262.6 | +28.8 |
| 33 | 1327.5 | 1319.0 | -8.5 |
| 34 | 1374.0 | 1340.5 | -33.5 |
| 35 | 1385.6 | 1407.0 | +21.4 |
| 36 | 1405.5 | 1427.9 | +22.4 |
| 37 | 1479.6 | 1499.5 | +19.9 |
| 38 | 1531.0 | 1547.0 | +15.9 |
| 39 | 1642.3 | 1675.2 | +32.9 |
| 40 | 1661.0 | 1700.1 | +39.1 |
| 41 | 1823.1 | 1858.4 | +35.3 |
| 42 | 1825.4 | 1860.6 | +35.3 |
| 43 | 3203.8 | 3245.7 | +41.9 |
| 44 | 3228.3 | 3270.8 | +42.5 |
| 45 | 3235.1 | 3277.5 | +42.5 |
| 46 | 3249.5 | 3292.4 | +42.9 |
| 47 | 3697.8 | 3737.3 | +39.5 |
| 48 | 3698.7 | 3738.2 | +39.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 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-hel1-18, 2026-09-26 12:41:38 → 2026-09-26 13:13:31, 1913 s, peak 3.34 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest