perylene+OH C20H12O
P3_0a21840ff5 · SMILES Oc1cc2cccc3c4cccc5cccc(c(c1)c23)c54 · InChIKey RWUQGWUHMJZYHH-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
93 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 | 17.4 | 44.4 | +27.0 |
| 2 | 95.0 | 112.7 | +17.7 |
| 3 | 115.4 | 132.7 | +17.3 |
| 4 | 152.2 | 168.9 | +16.8 |
| 5 | 201.0 | 210.9 | +9.9 |
| 6 | 216.0 | 223.0 | +7.1 |
| 7 | 233.6 | 246.4 | +12.8 |
| 8 | 266.6 | 274.8 | +8.2 |
| 9 | 314.7 | 320.1 | +5.4 |
| 10 | 326.5 | 337.0 | +10.5 |
| 11 | 329.7 | 357.3 | +27.6 |
| 12 | 354.9 | 379.8 | +24.9 |
| 13 | 373.8 | 395.4 | +21.7 |
| 14 | 436.9 | 448.4 | +11.4 |
| 15 | 442.6 | 452.0 | +9.4 |
| 16 | 470.1 | 479.0 | +8.9 |
| 17 | 491.2 | 498.5 | +7.3 |
| 18 | 501.5 | 507.1 | +5.7 |
| 19 | 508.3 | 521.6 | +13.3 |
| 20 | 544.6 | 547.3 | +2.7 |
| 21 | 558.7 | 563.4 | +4.8 |
| 22 | 561.2 | 571.2 | +10.0 |
| 23 | 590.9 | 607.3 | +16.4 |
| 24 | 610.0 | 616.9 | +6.9 |
| 25 | 636.5 | 641.4 | +4.9 |
| 26 | 637.3 | 652.3 | +14.9 |
| 27 | 660.3 | 670.6 | +10.2 |
| 28 | 665.7 | 674.2 | +8.4 |
| 29 | 712.6 | 717.0 | +4.3 |
| 30 | 760.6 | 775.0 | +14.4 |
| 31 | 773.2 | 789.9 | +16.7 |
| 32 | 778.8 | 795.1 | +16.3 |
| 33 | 806.5 | 810.2 | +3.6 |
| 34 | 807.7 | 814.8 | +7.2 |
| 35 | 808.5 | 826.8 | +18.2 |
| 36 | 819.6 | 836.6 | +17.0 |
| 37 | 828.5 | 852.8 | +24.3 |
| 38 | 848.4 | 865.5 | +17.1 |
| 39 | 861.6 | 886.8 | +25.2 |
| 40 | 886.0 | 917.2 | +31.2 |
| 41 | 896.4 | 923.3 | +26.9 |
| 42 | 910.2 | 940.4 | +30.2 |
| 43 | 941.5 | 950.6 | +9.1 |
| 44 | 964.5 | 999.2 | +34.8 |
| 45 | 969.9 | 1009.1 | +39.3 |
| 46 | 975.4 | 1011.4 | +36.0 |
| 47 | 1009.5 | 1023.9 | +14.4 |
| 48 | 1026.3 | 1034.2 | +7.9 |
| 49 | 1072.7 | 1080.4 | +7.7 |
| 50 | 1107.6 | 1113.1 | +5.5 |
| 51 | 1130.5 | 1139.8 | +9.3 |
| 52 | 1152.8 | 1161.9 | +9.1 |
| 53 | 1177.5 | 1171.1 | -6.4 |
| 54 | 1190.1 | 1181.6 | -8.5 |
| 55 | 1202.8 | 1202.5 | -0.3 |
| 56 | 1223.2 | 1226.8 | +3.6 |
| 57 | 1224.8 | 1229.1 | +4.2 |
| 58 | 1239.2 | 1243.4 | +4.2 |
| 59 | 1248.0 | 1247.2 | -0.8 |
| 60 | 1253.8 | 1268.6 | +14.8 |
| 61 | 1296.2 | 1295.3 | -0.9 |
| 62 | 1322.6 | 1321.3 | -1.3 |
| 63 | 1340.1 | 1352.5 | +12.4 |
| 64 | 1381.3 | 1368.5 | -12.9 |
| 65 | 1396.7 | 1406.2 | +9.6 |
| 66 | 1401.7 | 1410.6 | +8.9 |
| 67 | 1406.4 | 1415.0 | +8.6 |
| 68 | 1410.9 | 1419.5 | +8.6 |
| 69 | 1424.9 | 1433.5 | +8.5 |
| 70 | 1484.8 | 1500.0 | +15.2 |
| 71 | 1488.3 | 1506.0 | +17.8 |
| 72 | 1508.8 | 1527.3 | +18.5 |
| 73 | 1523.3 | 1553.2 | +30.0 |
| 74 | 1552.8 | 1589.1 | +36.3 |
| 75 | 1575.2 | 1605.9 | +30.7 |
| 76 | 1621.4 | 1669.8 | +48.5 |
| 77 | 1640.0 | 1671.4 | +31.4 |
| 78 | 1649.3 | 1676.6 | +27.3 |
| 79 | 1657.1 | 1688.1 | +30.9 |
| 80 | 1667.2 | 1705.7 | +38.5 |
| 81 | 1683.8 | 1725.5 | +41.6 |
| 82 | 3181.2 | 3225.4 | +44.2 |
| 83 | 3183.1 | 3226.5 | +43.4 |
| 84 | 3183.7 | 3227.1 | +43.4 |
| 85 | 3186.2 | 3232.6 | +46.5 |
| 86 | 3198.1 | 3241.9 | +43.8 |
| 87 | 3199.7 | 3243.5 | +43.8 |
| 88 | 3201.0 | 3244.7 | +43.7 |
| 89 | 3212.4 | 3255.5 | +43.1 |
| 90 | 3214.2 | 3259.1 | +44.9 |
| 91 | 3219.5 | 3265.6 | +46.1 |
| 92 | 3231.2 | 3277.6 | +46.4 |
| 93 | 3751.7 | 3790.9 | +39.3 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
- Run: ubuntu-32gb-hel1-2, 2026-10-15 04:41:45 → 2026-10-15 09:33:10, 17485 s, peak 9.82 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest