picene C22H14
P3_71cd75ce8c · SMILES c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12 · InChIKey GBROPGWFBFCKAG-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
102 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 | 40.1 | 50.9 | +10.8 |
| 2 | 44.2 | 55.7 | +11.5 |
| 3 | 103.1 | 108.8 | +5.7 |
| 4 | 111.0 | 117.8 | +6.8 |
| 5 | 141.9 | 146.5 | +4.6 |
| 6 | 185.6 | 194.3 | +8.7 |
| 7 | 213.1 | 225.2 | +12.1 |
| 8 | 259.4 | 261.7 | +2.2 |
| 9 | 260.6 | 262.2 | +1.5 |
| 10 | 282.9 | 288.1 | +5.3 |
| 11 | 316.1 | 327.9 | +11.8 |
| 12 | 393.1 | 406.3 | +13.3 |
| 13 | 424.4 | 430.8 | +6.4 |
| 14 | 427.6 | 431.4 | +3.9 |
| 15 | 477.4 | 481.1 | +3.6 |
| 16 | 477.9 | 484.7 | +6.8 |
| 17 | 487.6 | 491.2 | +3.6 |
| 18 | 510.4 | 520.6 | +10.3 |
| 19 | 527.0 | 531.0 | +4.0 |
| 20 | 527.6 | 531.6 | +4.0 |
| 21 | 539.7 | 545.7 | +6.0 |
| 22 | 560.8 | 565.4 | +4.6 |
| 23 | 561.1 | 573.3 | +12.2 |
| 24 | 596.2 | 600.5 | +4.3 |
| 25 | 599.2 | 608.1 | +8.9 |
| 26 | 655.8 | 660.0 | +4.2 |
| 27 | 660.0 | 672.0 | +12.0 |
| 28 | 687.9 | 693.0 | +5.1 |
| 29 | 717.0 | 729.4 | +12.4 |
| 30 | 741.4 | 749.1 | +7.7 |
| 31 | 751.4 | 761.1 | +9.7 |
| 32 | 766.9 | 777.3 | +10.4 |
| 33 | 768.4 | 778.8 | +10.5 |
| 34 | 799.4 | 805.4 | +6.0 |
| 35 | 800.1 | 811.9 | +11.9 |
| 36 | 821.8 | 833.7 | +11.8 |
| 37 | 832.4 | 847.3 | +14.8 |
| 38 | 842.5 | 863.7 | +21.2 |
| 39 | 870.5 | 877.1 | +6.6 |
| 40 | 876.5 | 885.2 | +8.6 |
| 41 | 877.3 | 894.7 | +17.4 |
| 42 | 879.8 | 896.3 | +16.5 |
| 43 | 893.9 | 901.0 | +7.1 |
| 44 | 925.3 | 938.0 | +12.7 |
| 45 | 928.6 | 960.3 | +31.7 |
| 46 | 941.5 | 974.3 | +32.8 |
| 47 | 944.0 | 974.4 | +30.4 |
| 48 | 957.6 | 988.1 | +30.5 |
| 49 | 966.3 | 998.1 | +31.8 |
| 50 | 984.9 | 1015.2 | +30.4 |
| 51 | 985.1 | 1015.4 | +30.3 |
| 52 | 1058.8 | 1067.4 | +8.6 |
| 53 | 1066.3 | 1073.1 | +6.8 |
| 54 | 1074.1 | 1081.9 | +7.9 |
| 55 | 1103.4 | 1107.0 | +3.5 |
| 56 | 1163.8 | 1157.4 | -6.3 |
| 57 | 1177.3 | 1167.0 | -10.4 |
| 58 | 1190.8 | 1180.4 | -10.4 |
| 59 | 1192.0 | 1188.0 | -4.0 |
| 60 | 1202.2 | 1200.5 | -1.7 |
| 61 | 1222.9 | 1210.2 | -12.7 |
| 62 | 1230.1 | 1233.1 | +3.0 |
| 63 | 1253.2 | 1246.5 | -6.7 |
| 64 | 1266.1 | 1269.8 | +3.7 |
| 65 | 1276.8 | 1285.2 | +8.4 |
| 66 | 1293.6 | 1298.2 | +4.6 |
| 67 | 1304.0 | 1310.1 | +6.1 |
| 68 | 1306.4 | 1311.9 | +5.5 |
| 69 | 1357.9 | 1360.8 | +2.9 |
| 70 | 1377.1 | 1377.2 | +0.1 |
| 71 | 1396.1 | 1395.8 | -0.3 |
| 72 | 1397.9 | 1399.8 | +1.9 |
| 73 | 1411.9 | 1425.9 | +14.0 |
| 74 | 1438.0 | 1450.5 | +12.5 |
| 75 | 1472.5 | 1482.2 | +9.7 |
| 76 | 1479.4 | 1483.7 | +4.3 |
| 77 | 1485.9 | 1496.1 | +10.1 |
| 78 | 1498.0 | 1505.4 | +7.4 |
| 79 | 1529.4 | 1550.0 | +20.6 |
| 80 | 1561.1 | 1585.8 | +24.7 |
| 81 | 1572.3 | 1596.6 | +24.2 |
| 82 | 1583.9 | 1613.5 | +29.6 |
| 83 | 1622.0 | 1658.0 | +36.0 |
| 84 | 1643.1 | 1669.4 | +26.3 |
| 85 | 1662.0 | 1689.2 | +27.3 |
| 86 | 1668.7 | 1703.0 | +34.3 |
| 87 | 1673.2 | 1721.8 | +48.6 |
| 88 | 1678.9 | 1722.7 | +43.8 |
| 89 | 3177.5 | 3221.6 | +44.1 |
| 90 | 3177.7 | 3221.7 | +44.0 |
| 91 | 3181.7 | 3225.1 | +43.5 |
| 92 | 3183.0 | 3226.5 | +43.5 |
| 93 | 3189.1 | 3232.6 | +43.4 |
| 94 | 3189.5 | 3232.8 | +43.4 |
| 95 | 3202.4 | 3246.6 | +44.3 |
| 96 | 3204.8 | 3248.5 | +43.7 |
| 97 | 3208.5 | 3252.5 | +44.0 |
| 98 | 3216.1 | 3261.3 | +45.3 |
| 99 | 3220.2 | 3265.2 | +45.0 |
| 100 | 3225.3 | 3271.8 | +46.5 |
| 101 | 3233.5 | 3279.7 | +46.2 |
| 102 | 3242.3 | 3289.7 | +47.4 |
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, 2026-10-13 01:01:52 → 2026-10-13 06:55:27, 21214 s, peak 10.45 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest