picene+CH3 C23H16
P3_2e68b34382 · SMILES Cc1ccc2c(ccc3c2ccc2c4ccccc4ccc23)c1 · InChIKey FMRHSJBJKDUELL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
111 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 | 34.4 | 42.9 | +8.5 |
| 2 | 44.1 | 54.3 | +10.2 |
| 3 | 76.0 | 71.7 | -4.3 |
| 4 | 87.4 | 92.1 | +4.7 |
| 5 | 105.9 | 112.7 | +6.8 |
| 6 | 123.7 | 128.8 | +5.0 |
| 7 | 169.0 | 176.3 | +7.3 |
| 8 | 191.1 | 201.0 | +10.0 |
| 9 | 240.9 | 243.8 | +2.9 |
| 10 | 249.1 | 253.5 | +4.4 |
| 11 | 253.7 | 257.3 | +3.5 |
| 12 | 271.8 | 281.1 | +9.3 |
| 13 | 336.3 | 340.6 | +4.4 |
| 14 | 349.2 | 360.1 | +10.9 |
| 15 | 394.5 | 408.1 | +13.6 |
| 16 | 425.2 | 432.3 | +7.1 |
| 17 | 442.9 | 445.3 | +2.4 |
| 18 | 466.2 | 470.4 | +4.3 |
| 19 | 478.0 | 481.9 | +3.9 |
| 20 | 479.2 | 484.7 | +5.5 |
| 21 | 516.7 | 520.2 | +3.5 |
| 22 | 517.4 | 525.9 | +8.5 |
| 23 | 529.4 | 532.8 | +3.4 |
| 24 | 544.9 | 552.8 | +7.9 |
| 25 | 564.8 | 568.2 | +3.4 |
| 26 | 574.2 | 583.0 | +8.7 |
| 27 | 593.5 | 596.9 | +3.4 |
| 28 | 607.9 | 619.7 | +11.8 |
| 29 | 617.0 | 620.9 | +3.9 |
| 30 | 661.5 | 674.0 | +12.6 |
| 31 | 686.7 | 692.5 | +5.8 |
| 32 | 717.0 | 729.0 | +12.0 |
| 33 | 735.5 | 739.9 | +4.4 |
| 34 | 754.1 | 763.8 | +9.6 |
| 35 | 760.5 | 765.9 | +5.4 |
| 36 | 767.7 | 777.5 | +9.8 |
| 37 | 797.3 | 808.3 | +11.0 |
| 38 | 811.4 | 821.8 | +10.5 |
| 39 | 824.9 | 836.4 | +11.5 |
| 40 | 832.6 | 844.6 | +12.1 |
| 41 | 837.7 | 850.4 | +12.7 |
| 42 | 843.9 | 866.1 | +22.2 |
| 43 | 871.6 | 878.3 | +6.8 |
| 44 | 877.6 | 895.4 | +17.8 |
| 45 | 888.5 | 895.9 | +7.4 |
| 46 | 901.5 | 913.6 | +12.1 |
| 47 | 924.5 | 938.0 | +13.5 |
| 48 | 929.5 | 960.3 | +30.8 |
| 49 | 941.6 | 965.7 | +24.1 |
| 50 | 950.5 | 973.8 | +23.3 |
| 51 | 957.6 | 982.9 | +25.3 |
| 52 | 958.5 | 988.3 | +29.9 |
| 53 | 966.6 | 998.0 | +31.3 |
| 54 | 984.5 | 1014.8 | +30.3 |
| 55 | 1036.3 | 1037.6 | +1.2 |
| 56 | 1061.5 | 1068.7 | +7.3 |
| 57 | 1070.4 | 1077.5 | +7.1 |
| 58 | 1076.2 | 1081.8 | +5.6 |
| 59 | 1102.7 | 1107.6 | +4.9 |
| 60 | 1167.7 | 1157.5 | -10.3 |
| 61 | 1184.0 | 1172.0 | -12.0 |
| 62 | 1192.0 | 1186.5 | -5.6 |
| 63 | 1200.9 | 1200.0 | -0.9 |
| 64 | 1211.8 | 1202.1 | -9.6 |
| 65 | 1221.3 | 1217.6 | -3.7 |
| 66 | 1229.9 | 1233.7 | +3.8 |
| 67 | 1255.8 | 1245.3 | -10.5 |
| 68 | 1266.2 | 1272.7 | +6.4 |
| 69 | 1282.1 | 1291.2 | +9.1 |
| 70 | 1294.4 | 1299.1 | +4.7 |
| 71 | 1307.2 | 1312.2 | +5.0 |
| 72 | 1309.9 | 1315.5 | +5.6 |
| 73 | 1359.8 | 1364.0 | +4.2 |
| 74 | 1377.5 | 1383.9 | +6.4 |
| 75 | 1394.0 | 1394.8 | +0.8 |
| 76 | 1399.8 | 1399.0 | -0.8 |
| 77 | 1412.5 | 1424.8 | +12.3 |
| 78 | 1436.2 | 1448.8 | +12.6 |
| 79 | 1441.4 | 1452.4 | +11.0 |
| 80 | 1443.7 | 1455.7 | +12.0 |
| 81 | 1476.0 | 1483.3 | +7.3 |
| 82 | 1487.7 | 1494.2 | +6.5 |
| 83 | 1503.6 | 1513.9 | +10.3 |
| 84 | 1513.7 | 1518.2 | +4.6 |
| 85 | 1518.1 | 1526.8 | +8.7 |
| 86 | 1530.4 | 1548.2 | +17.7 |
| 87 | 1557.7 | 1582.3 | +24.6 |
| 88 | 1574.7 | 1600.8 | +26.1 |
| 89 | 1582.1 | 1612.4 | +30.3 |
| 90 | 1621.5 | 1658.5 | +37.0 |
| 91 | 1641.4 | 1667.4 | +26.1 |
| 92 | 1663.1 | 1690.5 | +27.4 |
| 93 | 1669.9 | 1707.3 | +37.4 |
| 94 | 1675.5 | 1722.1 | +46.6 |
| 95 | 1683.4 | 1727.2 | +43.9 |
| 96 | 3041.0 | 3076.6 | +35.6 |
| 97 | 3091.2 | 3141.8 | +50.6 |
| 98 | 3125.7 | 3172.8 | +47.1 |
| 99 | 3171.0 | 3216.0 | +45.0 |
| 100 | 3176.9 | 3220.8 | +44.0 |
| 101 | 3177.6 | 3221.7 | +44.1 |
| 102 | 3181.6 | 3224.9 | +43.4 |
| 103 | 3182.1 | 3226.1 | +44.1 |
| 104 | 3189.0 | 3232.4 | +43.4 |
| 105 | 3202.6 | 3246.5 | +43.9 |
| 106 | 3206.2 | 3250.7 | +44.5 |
| 107 | 3214.0 | 3259.2 | +45.1 |
| 108 | 3219.4 | 3264.5 | +45.1 |
| 109 | 3224.6 | 3271.1 | +46.5 |
| 110 | 3232.8 | 3279.0 | +46.2 |
| 111 | 3241.6 | 3288.5 | +46.9 |
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, 2026-10-16 02:45:41 → 2026-10-16 10:12:57, 26835 s, peak 11.55 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest