pyrene+OH+ C16H10O
P3c_2d6f59a2bf · SMILES Oc1cc2cccc3ccc4cccc1c4c32 · InChIKey OYWUCVHMVXHBFX-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
75 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 | 89.5 | 101.2 | +11.7 |
| 2 | 127.2 | 136.7 | +9.6 |
| 3 | 165.9 | 180.3 | +14.4 |
| 4 | 228.8 | 233.5 | +4.7 |
| 5 | 252.7 | 262.1 | +9.4 |
| 6 | 307.1 | 315.2 | +8.1 |
| 7 | 310.2 | 317.5 | +7.3 |
| 8 | 351.6 | 355.1 | +3.5 |
| 9 | 400.5 | 402.8 | +2.3 |
| 10 | 422.2 | 434.6 | +12.4 |
| 11 | 439.0 | 441.1 | +2.1 |
| 12 | 472.6 | 482.2 | +9.6 |
| 13 | 479.5 | 507.0 | +27.5 |
| 14 | 502.7 | 517.7 | +14.9 |
| 15 | 516.9 | 528.4 | +11.5 |
| 16 | 520.7 | 532.3 | +11.6 |
| 17 | 549.2 | 555.4 | +6.2 |
| 18 | 562.8 | 565.9 | +3.2 |
| 19 | 607.6 | 613.5 | +5.9 |
| 20 | 615.1 | 626.5 | +11.4 |
| 21 | 672.5 | 678.6 | +6.1 |
| 22 | 685.4 | 697.3 | +11.9 |
| 23 | 709.0 | 713.0 | +4.0 |
| 24 | 721.6 | 726.0 | +4.4 |
| 25 | 763.1 | 768.7 | +5.6 |
| 26 | 798.4 | 804.4 | +6.0 |
| 27 | 799.2 | 807.8 | +8.6 |
| 28 | 824.4 | 835.6 | +11.3 |
| 29 | 835.8 | 841.6 | +5.8 |
| 30 | 857.5 | 871.9 | +14.5 |
| 31 | 871.5 | 889.9 | +18.3 |
| 32 | 943.5 | 959.2 | +15.7 |
| 33 | 964.1 | 975.4 | +11.3 |
| 34 | 967.2 | 983.6 | +16.4 |
| 35 | 992.4 | 1010.7 | +18.3 |
| 36 | 1004.4 | 1019.9 | +15.6 |
| 37 | 1005.3 | 1030.4 | +25.1 |
| 38 | 1014.0 | 1044.0 | +30.1 |
| 39 | 1098.0 | 1109.0 | +11.0 |
| 40 | 1105.8 | 1113.7 | +8.0 |
| 41 | 1130.7 | 1137.5 | +6.8 |
| 42 | 1173.7 | 1178.2 | +4.5 |
| 43 | 1182.1 | 1180.9 | -1.2 |
| 44 | 1213.6 | 1214.1 | +0.5 |
| 45 | 1221.8 | 1228.4 | +6.6 |
| 46 | 1226.5 | 1235.1 | +8.6 |
| 47 | 1252.2 | 1256.3 | +4.2 |
| 48 | 1264.2 | 1266.9 | +2.7 |
| 49 | 1269.3 | 1275.1 | +5.8 |
| 50 | 1343.7 | 1326.4 | -17.3 |
| 51 | 1383.9 | 1363.6 | -20.2 |
| 52 | 1389.7 | 1378.4 | -11.3 |
| 53 | 1400.7 | 1405.8 | +5.1 |
| 54 | 1440.9 | 1446.1 | +5.2 |
| 55 | 1460.9 | 1465.7 | +4.8 |
| 56 | 1475.4 | 1486.4 | +11.0 |
| 57 | 1480.7 | 1488.5 | +7.8 |
| 58 | 1481.4 | 1491.4 | +10.0 |
| 59 | 1531.4 | 1550.2 | +18.8 |
| 60 | 1552.8 | 1577.3 | +24.5 |
| 61 | 1577.1 | 1593.5 | +16.3 |
| 62 | 1596.9 | 1613.5 | +16.6 |
| 63 | 1601.3 | 1620.9 | +19.7 |
| 64 | 1614.0 | 1645.2 | +31.2 |
| 65 | 1671.8 | 1715.6 | +43.8 |
| 66 | 3192.0 | 3234.3 | +42.3 |
| 67 | 3206.2 | 3247.5 | +41.3 |
| 68 | 3208.9 | 3249.0 | +40.1 |
| 69 | 3209.1 | 3249.4 | +40.3 |
| 70 | 3212.1 | 3252.8 | +40.6 |
| 71 | 3220.3 | 3260.9 | +40.6 |
| 72 | 3228.2 | 3268.2 | +40.0 |
| 73 | 3232.3 | 3272.2 | +39.9 |
| 74 | 3240.9 | 3282.0 | +41.1 |
| 75 | 3723.3 | 3759.2 | +36.0 |
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, 2026-10-12 01:47:00 → 2026-10-12 06:16:50, 16190 s, peak 6.55 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest