pyrene+vinyl+ C18H12
P3c_20747fd501 · SMILES C=Cc1ccc2ccc3cccc4ccc1c2c34 · InChIKey WPMHMYHJGDAHKX-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)
84 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 | -59.6 | -19.6 | +40.0 |
| 2 | 54.9 | 59.8 | +4.9 |
| 3 | 104.3 | 111.2 | +6.9 |
| 4 | 178.4 | 184.8 | +6.4 |
| 5 | 203.3 | 205.5 | +2.2 |
| 6 | 206.8 | 214.0 | +7.3 |
| 7 | 256.3 | 264.1 | +7.8 |
| 8 | 294.3 | 299.6 | +5.2 |
| 9 | 339.0 | 342.7 | +3.6 |
| 10 | 375.1 | 378.1 | +3.0 |
| 11 | 411.0 | 417.8 | +6.8 |
| 12 | 427.4 | 429.7 | +2.3 |
| 13 | 471.5 | 477.4 | +5.9 |
| 14 | 485.6 | 489.2 | +3.6 |
| 15 | 490.2 | 497.1 | +6.9 |
| 16 | 495.0 | 497.9 | +2.9 |
| 17 | 517.6 | 519.5 | +1.9 |
| 18 | 541.7 | 542.8 | +1.1 |
| 19 | 550.0 | 555.2 | +5.2 |
| 20 | 565.1 | 567.0 | +1.9 |
| 21 | 627.0 | 631.6 | +4.5 |
| 22 | 666.7 | 670.4 | +3.7 |
| 23 | 685.1 | 692.9 | +7.9 |
| 24 | 696.8 | 700.1 | +3.3 |
| 25 | 706.5 | 709.6 | +3.2 |
| 26 | 744.9 | 750.0 | +5.1 |
| 27 | 772.6 | 777.3 | +4.7 |
| 28 | 777.5 | 784.3 | +6.8 |
| 29 | 821.2 | 827.2 | +6.0 |
| 30 | 830.2 | 833.4 | +3.2 |
| 31 | 831.4 | 839.2 | +7.8 |
| 32 | 860.7 | 870.8 | +10.1 |
| 33 | 878.3 | 889.8 | +11.5 |
| 34 | 886.4 | 892.7 | +6.3 |
| 35 | 949.1 | 967.5 | +18.4 |
| 36 | 969.8 | 989.8 | +20.0 |
| 37 | 985.8 | 1008.5 | +22.7 |
| 38 | 987.7 | 1009.9 | +22.2 |
| 39 | 995.9 | 1011.7 | +15.8 |
| 40 | 1000.3 | 1018.8 | +18.5 |
| 41 | 1003.4 | 1027.4 | +24.0 |
| 42 | 1011.0 | 1037.3 | +26.3 |
| 43 | 1058.7 | 1058.4 | -0.3 |
| 44 | 1077.3 | 1085.5 | +8.2 |
| 45 | 1130.0 | 1136.2 | +6.2 |
| 46 | 1153.5 | 1158.3 | +4.9 |
| 47 | 1183.4 | 1182.7 | -0.7 |
| 48 | 1198.3 | 1194.9 | -3.4 |
| 49 | 1220.1 | 1219.0 | -1.2 |
| 50 | 1236.2 | 1235.0 | -1.2 |
| 51 | 1249.9 | 1251.1 | +1.2 |
| 52 | 1272.7 | 1276.5 | +3.8 |
| 53 | 1277.8 | 1277.3 | -0.5 |
| 54 | 1285.5 | 1295.8 | +10.3 |
| 55 | 1344.1 | 1336.9 | -7.2 |
| 56 | 1362.8 | 1354.0 | -8.9 |
| 57 | 1382.1 | 1368.8 | -13.4 |
| 58 | 1392.4 | 1392.7 | +0.3 |
| 59 | 1423.0 | 1425.7 | +2.7 |
| 60 | 1444.5 | 1443.4 | -1.1 |
| 61 | 1467.4 | 1470.0 | +2.7 |
| 62 | 1473.3 | 1481.5 | +8.2 |
| 63 | 1489.7 | 1494.5 | +4.8 |
| 64 | 1497.6 | 1497.7 | +0.1 |
| 65 | 1528.9 | 1551.7 | +22.8 |
| 66 | 1546.3 | 1559.9 | +13.6 |
| 67 | 1567.0 | 1587.8 | +20.8 |
| 68 | 1605.7 | 1616.7 | +11.0 |
| 69 | 1608.1 | 1626.0 | +18.0 |
| 70 | 1613.3 | 1637.6 | +24.3 |
| 71 | 1642.5 | 1659.2 | +16.7 |
| 72 | 1663.7 | 1707.9 | +44.3 |
| 73 | 3191.3 | 3227.2 | +35.9 |
| 74 | 3205.4 | 3246.7 | +41.3 |
| 75 | 3206.6 | 3247.4 | +40.8 |
| 76 | 3208.8 | 3250.3 | +41.5 |
| 77 | 3209.4 | 3250.7 | +41.3 |
| 78 | 3211.2 | 3251.6 | +40.4 |
| 79 | 3220.1 | 3261.3 | +41.3 |
| 80 | 3221.7 | 3266.3 | +44.6 |
| 81 | 3232.1 | 3272.3 | +40.1 |
| 82 | 3241.5 | 3284.0 | +42.4 |
| 83 | 3252.4 | 3297.8 | +45.3 |
| 84 | 3277.8 | 3319.5 | +41.7 |
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, 2026-10-10 22:30:32 → 2026-10-11 04:20:42, 21009 s, peak 7.58 GB, deck 37f37863836d
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest