perylene+ethynyl C22H12
P3_a052950c1f · SMILES C#Cc1ccc2cccc3c4cccc5cccc(c1c23)c54 · InChIKey RNHFLGPGAUZXEJ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
96 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 | 31.2 | 50.7 | +19.6 |
| 2 | 66.1 | 79.6 | +13.5 |
| 3 | 100.6 | 114.4 | +13.7 |
| 4 | 148.9 | 159.4 | +10.6 |
| 5 | 172.4 | 186.9 | +14.6 |
| 6 | 188.9 | 202.1 | +13.2 |
| 7 | 220.6 | 230.5 | +10.0 |
| 8 | 246.6 | 256.2 | +9.6 |
| 9 | 264.9 | 276.5 | +11.6 |
| 10 | 308.1 | 313.2 | +5.1 |
| 11 | 337.3 | 341.2 | +3.9 |
| 12 | 352.5 | 358.1 | +5.5 |
| 13 | 405.3 | 409.4 | +4.2 |
| 14 | 420.8 | 434.4 | +13.6 |
| 15 | 430.7 | 440.7 | +10.0 |
| 16 | 434.8 | 447.2 | +12.4 |
| 17 | 468.1 | 474.8 | +6.6 |
| 18 | 477.7 | 487.9 | +10.3 |
| 19 | 531.7 | 542.0 | +10.3 |
| 20 | 537.3 | 545.4 | +8.1 |
| 21 | 543.8 | 555.8 | +12.0 |
| 22 | 549.9 | 570.4 | +20.5 |
| 23 | 562.7 | 579.3 | +16.6 |
| 24 | 573.6 | 585.3 | +11.8 |
| 25 | 581.8 | 606.9 | +25.0 |
| 26 | 597.9 | 621.6 | +23.7 |
| 27 | 622.6 | 647.4 | +24.7 |
| 28 | 641.5 | 662.5 | +21.0 |
| 29 | 652.6 | 669.9 | +17.3 |
| 30 | 660.0 | 672.6 | +12.6 |
| 31 | 705.3 | 714.0 | +8.6 |
| 32 | 708.2 | 717.9 | +9.7 |
| 33 | 770.9 | 782.3 | +11.4 |
| 34 | 778.3 | 790.5 | +12.2 |
| 35 | 784.2 | 795.3 | +11.2 |
| 36 | 784.5 | 800.9 | +16.4 |
| 37 | 804.4 | 812.9 | +8.5 |
| 38 | 809.1 | 825.7 | +16.6 |
| 39 | 829.7 | 838.5 | +8.8 |
| 40 | 842.8 | 862.1 | +19.3 |
| 41 | 854.7 | 873.9 | +19.1 |
| 42 | 901.7 | 928.1 | +26.4 |
| 43 | 906.4 | 929.8 | +23.4 |
| 44 | 922.4 | 934.1 | +11.7 |
| 45 | 929.2 | 953.7 | +24.4 |
| 46 | 961.3 | 980.9 | +19.6 |
| 47 | 968.3 | 997.0 | +28.7 |
| 48 | 971.3 | 1003.6 | +32.3 |
| 49 | 974.1 | 1007.3 | +33.2 |
| 50 | 980.4 | 1014.5 | +34.1 |
| 51 | 1003.0 | 1016.4 | +13.4 |
| 52 | 1083.5 | 1086.8 | +3.3 |
| 53 | 1117.5 | 1123.9 | +6.4 |
| 54 | 1129.3 | 1139.3 | +10.1 |
| 55 | 1162.9 | 1165.2 | +2.2 |
| 56 | 1178.6 | 1171.1 | -7.6 |
| 57 | 1187.7 | 1188.9 | +1.2 |
| 58 | 1206.5 | 1197.1 | -9.4 |
| 59 | 1223.8 | 1221.7 | -2.1 |
| 60 | 1227.5 | 1233.5 | +6.1 |
| 61 | 1242.0 | 1243.5 | +1.6 |
| 62 | 1251.8 | 1247.2 | -4.6 |
| 63 | 1262.5 | 1269.5 | +7.1 |
| 64 | 1281.0 | 1288.1 | +7.1 |
| 65 | 1323.0 | 1331.9 | +8.9 |
| 66 | 1368.9 | 1366.7 | -2.3 |
| 67 | 1387.0 | 1370.7 | -16.3 |
| 68 | 1393.3 | 1402.2 | +8.9 |
| 69 | 1398.6 | 1410.7 | +12.1 |
| 70 | 1403.1 | 1416.1 | +13.0 |
| 71 | 1417.2 | 1427.3 | +10.0 |
| 72 | 1470.4 | 1491.3 | +20.8 |
| 73 | 1484.2 | 1501.1 | +17.0 |
| 74 | 1492.6 | 1507.6 | +15.0 |
| 75 | 1511.9 | 1540.0 | +28.1 |
| 76 | 1546.1 | 1574.4 | +28.3 |
| 77 | 1564.8 | 1596.7 | +31.8 |
| 78 | 1599.5 | 1641.4 | +41.9 |
| 79 | 1630.3 | 1667.3 | +37.0 |
| 80 | 1648.0 | 1674.2 | +26.2 |
| 81 | 1653.9 | 1683.0 | +29.1 |
| 82 | 1658.7 | 1700.0 | +41.3 |
| 83 | 1671.8 | 1717.7 | +45.8 |
| 84 | 2202.8 | 2243.2 | +40.4 |
| 85 | 3181.5 | 3225.6 | +44.1 |
| 86 | 3183.9 | 3227.1 | +43.2 |
| 87 | 3184.5 | 3227.9 | +43.4 |
| 88 | 3190.1 | 3233.4 | +43.3 |
| 89 | 3198.9 | 3242.7 | +43.8 |
| 90 | 3200.8 | 3244.0 | +43.2 |
| 91 | 3202.1 | 3245.5 | +43.5 |
| 92 | 3214.3 | 3258.9 | +44.6 |
| 93 | 3218.1 | 3261.2 | +43.1 |
| 94 | 3228.1 | 3274.1 | +46.0 |
| 95 | 3275.9 | 3323.3 | +47.4 |
| 96 | 3493.3 | 3528.1 | +34.9 |
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 13:20:41 → 2026-10-15 19:25:33, 21892 s, peak 10.67 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest