benzene+COOH+COOH+ C8H6O4
P3c_0ef4494cfc · SMILES O=C(O)c1cccc(C(=O)O)c1 · InChIKey QQVIHTHCMHWDBS-UHFFFAOYSA-N
Cheap level done
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 | 40.7 | 79.3 | +38.6 |
| 2 | 57.8 | 93.8 | +36.0 |
| 3 | 98.5 | 119.4 | +21.0 |
| 4 | 129.5 | 140.0 | +10.6 |
| 5 | 161.8 | 164.3 | +2.5 |
| 6 | 239.2 | 245.1 | +5.9 |
| 7 | 305.1 | 269.9 | -35.2 |
| 8 | 350.4 | 352.4 | +2.0 |
| 9 | 371.1 | 354.4 | -16.6 |
| 10 | 380.0 | 379.9 | -0.1 |
| 11 | 492.4 | 463.9 | -28.5 |
| 12 | 498.4 | 479.1 | -19.3 |
| 13 | 589.2 | 557.5 | -31.7 |
| 14 | 606.3 | 608.2 | +1.9 |
| 15 | 621.3 | 643.8 | +22.5 |
| 16 | 639.0 | 668.7 | +29.7 |
| 17 | 652.3 | 683.8 | +31.4 |
| 18 | 695.2 | 717.3 | +22.1 |
| 19 | 739.2 | 755.2 | +16.0 |
| 20 | 768.1 | 785.9 | +17.8 |
| 21 | 816.2 | 821.0 | +4.8 |
| 22 | 865.6 | 872.5 | +6.9 |
| 23 | 947.1 | 954.4 | +7.3 |
| 24 | 975.7 | 992.5 | +16.8 |
| 25 | 1000.1 | 1008.3 | +8.2 |
| 26 | 1019.6 | 1042.1 | +22.5 |
| 27 | 1071.5 | 1058.3 | -13.1 |
| 28 | 1096.9 | 1092.9 | -4.0 |
| 29 | 1160.2 | 1183.8 | +23.6 |
| 30 | 1186.5 | 1192.7 | +6.1 |
| 31 | 1203.3 | 1222.9 | +19.6 |
| 32 | 1222.9 | 1255.6 | +32.7 |
| 33 | 1309.2 | 1293.3 | -15.9 |
| 34 | 1351.4 | 1333.4 | -18.0 |
| 35 | 1403.7 | 1425.5 | +21.9 |
| 36 | 1421.5 | 1448.8 | +27.4 |
| 37 | 1428.9 | 1456.3 | +27.4 |
| 38 | 1467.9 | 1485.3 | +17.5 |
| 39 | 1535.4 | 1561.2 | +25.8 |
| 40 | 1620.1 | 1690.5 | +70.5 |
| 41 | 1680.6 | 1748.7 | +68.1 |
| 42 | 1748.6 | 1843.5 | +94.8 |
| 43 | 3230.5 | 3271.3 | +40.8 |
| 44 | 3237.3 | 3278.3 | +41.0 |
| 45 | 3245.3 | 3286.1 | +40.7 |
| 46 | 3252.1 | 3295.3 | +43.2 |
| 47 | 3643.7 | 3678.3 | +34.7 |
| 48 | 3664.4 | 3699.9 | +35.6 |
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, 2026-10-09 07:34:19 → 2026-10-09 09:02:32, 5292 s, peak 3.02 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest