pyrene+Cl C16H9Cl
A2_d967af1be9 · SMILES Clc1ccc2ccc3cccc4ccc1c2c34 · InChIKey WNYHOOQHJMHHQW-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | 74.4 | 85.9 | +11.4 |
| 2 | 110.7 | 121.2 | +10.5 |
| 3 | 188.3 | 201.2 | +12.9 |
| 4 | 201.1 | 207.0 | +5.9 |
| 5 | 221.6 | 224.4 | +2.8 |
| 6 | 265.6 | 276.0 | +10.3 |
| 7 | 303.1 | 316.0 | +13.0 |
| 8 | 332.6 | 336.6 | +4.0 |
| 9 | 412.2 | 418.1 | +5.9 |
| 10 | 418.8 | 424.9 | +6.1 |
| 11 | 422.4 | 437.0 | +14.6 |
| 12 | 482.8 | 485.6 | +2.8 |
| 13 | 503.7 | 515.5 | +11.8 |
| 14 | 520.8 | 526.8 | +6.0 |
| 15 | 522.5 | 532.0 | +9.6 |
| 16 | 542.2 | 547.8 | +5.6 |
| 17 | 553.3 | 561.5 | +8.2 |
| 18 | 594.5 | 599.5 | +5.1 |
| 19 | 600.4 | 618.5 | +18.1 |
| 20 | 646.5 | 650.8 | +4.3 |
| 21 | 692.9 | 706.1 | +13.1 |
| 22 | 703.2 | 708.8 | +5.6 |
| 23 | 725.3 | 738.6 | +13.3 |
| 24 | 767.9 | 772.9 | +4.9 |
| 25 | 774.1 | 785.1 | +11.0 |
| 26 | 805.6 | 820.4 | +14.8 |
| 27 | 833.1 | 844.8 | +11.8 |
| 28 | 835.7 | 847.2 | +11.5 |
| 29 | 846.5 | 854.2 | +7.8 |
| 30 | 848.3 | 862.5 | +14.2 |
| 31 | 865.5 | 880.4 | +14.9 |
| 32 | 911.1 | 938.5 | +27.4 |
| 33 | 948.0 | 978.4 | +30.4 |
| 34 | 970.1 | 997.1 | +27.0 |
| 35 | 976.8 | 1001.8 | +25.0 |
| 36 | 986.5 | 1010.4 | +23.9 |
| 37 | 991.4 | 1017.0 | +25.6 |
| 38 | 1037.7 | 1050.0 | +12.3 |
| 39 | 1113.6 | 1121.5 | +7.9 |
| 40 | 1132.9 | 1141.3 | +8.4 |
| 41 | 1169.8 | 1143.6 | -26.2 |
| 42 | 1179.2 | 1182.4 | +3.2 |
| 43 | 1193.7 | 1189.3 | -4.5 |
| 44 | 1212.5 | 1214.0 | +1.4 |
| 45 | 1229.4 | 1234.9 | +5.5 |
| 46 | 1253.6 | 1254.3 | +0.8 |
| 47 | 1272.9 | 1280.2 | +7.3 |
| 48 | 1278.6 | 1285.9 | +7.3 |
| 49 | 1351.8 | 1312.2 | -39.6 |
| 50 | 1354.9 | 1369.2 | +14.3 |
| 51 | 1405.8 | 1390.1 | -15.7 |
| 52 | 1420.5 | 1436.3 | +15.8 |
| 53 | 1446.3 | 1458.7 | +12.4 |
| 54 | 1456.3 | 1470.9 | +14.5 |
| 55 | 1471.8 | 1487.3 | +15.5 |
| 56 | 1499.3 | 1522.8 | +23.5 |
| 57 | 1527.0 | 1562.2 | +35.1 |
| 58 | 1545.9 | 1570.5 | +24.5 |
| 59 | 1601.8 | 1627.7 | +25.9 |
| 60 | 1634.9 | 1675.9 | +40.9 |
| 61 | 1644.4 | 1679.9 | +35.5 |
| 62 | 1661.0 | 1688.8 | +27.8 |
| 63 | 1683.0 | 1731.0 | +48.0 |
| 64 | 3179.1 | 3223.1 | +44.0 |
| 65 | 3181.3 | 3224.7 | +43.4 |
| 66 | 3186.2 | 3229.1 | +42.9 |
| 67 | 3188.2 | 3231.5 | +43.3 |
| 68 | 3191.6 | 3234.8 | +43.3 |
| 69 | 3197.3 | 3241.4 | +44.1 |
| 70 | 3206.6 | 3249.2 | +42.6 |
| 71 | 3224.0 | 3266.2 | +42.2 |
| 72 | 3231.3 | 3276.2 | +44.8 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-05 06:03:54 → 2026-10-05 08:23:33, 8379 s, peak 6.55 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest