benzene+CHO+CHO+ C8H6O2
P3c_11644318c3 · SMILES O=Cc1cccc(C=O)c1 · InChIKey IZALUMVGBVKPJD-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
42 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 | 63.2 | -13.3 | -76.5 |
| 2 | 135.8 | 123.1 | -12.7 |
| 3 | 152.8 | 177.8 | +24.9 |
| 4 | 207.1 | 228.7 | +21.7 |
| 5 | 217.6 | 278.1 | +60.5 |
| 6 | 261.2 | 278.8 | +17.6 |
| 7 | 362.1 | 374.4 | +12.3 |
| 8 | 414.5 | 426.9 | +12.4 |
| 9 | 441.0 | 468.4 | +27.4 |
| 10 | 502.3 | 491.3 | -11.0 |
| 11 | 612.9 | 627.8 | +14.9 |
| 12 | 640.5 | 639.2 | -1.3 |
| 13 | 656.7 | 689.5 | +32.8 |
| 14 | 735.0 | 768.7 | +33.7 |
| 15 | 821.8 | 830.5 | +8.7 |
| 16 | 896.5 | 841.6 | -54.9 |
| 17 | 903.5 | 922.1 | +18.7 |
| 18 | 952.3 | 931.1 | -21.1 |
| 19 | 991.4 | 1003.9 | +12.5 |
| 20 | 996.2 | 1007.4 | +11.1 |
| 21 | 1009.7 | 1016.0 | +6.3 |
| 22 | 1031.7 | 1053.2 | +21.5 |
| 23 | 1130.2 | 1130.8 | +0.6 |
| 24 | 1135.9 | 1172.4 | +36.5 |
| 25 | 1199.1 | 1203.1 | +4.0 |
| 26 | 1207.2 | 1207.3 | +0.0 |
| 27 | 1286.5 | 1286.7 | +0.2 |
| 28 | 1310.2 | 1295.8 | -14.4 |
| 29 | 1355.1 | 1336.6 | -18.5 |
| 30 | 1381.7 | 1365.2 | -16.5 |
| 31 | 1466.0 | 1487.4 | +21.5 |
| 32 | 1502.1 | 1515.5 | +13.4 |
| 33 | 1555.6 | 1568.6 | +13.0 |
| 34 | 1558.7 | 1621.8 | +63.1 |
| 35 | 1710.4 | 1731.9 | +21.6 |
| 36 | 1718.0 | 1770.6 | +52.6 |
| 37 | 2987.3 | 3023.3 | +36.0 |
| 38 | 2989.6 | 3025.8 | +36.3 |
| 39 | 3202.7 | 3241.6 | +38.9 |
| 40 | 3227.2 | 3264.6 | +37.3 |
| 41 | 3233.8 | 3271.7 | +37.9 |
| 42 | 3241.7 | 3279.8 | +38.1 |
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, 2026-10-09 16:14:09 → 2026-10-09 17:30:31, 4581 s, peak 2.35 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest