pyrene+OH C16H10O
A2_fe568a45a8 · SMILES Oc1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey NKFFJDXMGAZKEQ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
75 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 | 78.0 | 89.4 | +11.4 |
| 2 | 155.2 | 174.2 | +19.1 |
| 3 | 187.5 | 193.6 | +6.1 |
| 4 | 223.0 | 229.4 | +6.4 |
| 5 | 252.0 | 260.6 | +8.6 |
| 6 | 268.2 | 274.9 | +6.7 |
| 7 | 350.6 | 364.4 | +13.9 |
| 8 | 357.6 | 379.8 | +22.1 |
| 9 | 377.0 | 417.4 | +40.3 |
| 10 | 404.1 | 427.1 | +23.1 |
| 11 | 420.2 | 428.2 | +8.0 |
| 12 | 480.0 | 482.6 | +2.6 |
| 13 | 507.4 | 512.0 | +4.6 |
| 14 | 510.3 | 516.9 | +6.6 |
| 15 | 512.1 | 523.8 | +11.7 |
| 16 | 544.3 | 550.6 | +6.3 |
| 17 | 550.8 | 563.7 | +12.9 |
| 18 | 572.9 | 577.1 | +4.2 |
| 19 | 579.8 | 582.9 | +3.1 |
| 20 | 626.8 | 635.3 | +8.5 |
| 21 | 630.2 | 646.0 | +15.8 |
| 22 | 687.9 | 701.7 | +13.9 |
| 23 | 718.4 | 731.7 | +13.3 |
| 24 | 772.0 | 780.9 | +8.9 |
| 25 | 775.8 | 783.5 | +7.7 |
| 26 | 778.6 | 784.6 | +6.0 |
| 27 | 804.0 | 823.3 | +19.4 |
| 28 | 819.3 | 832.8 | +13.5 |
| 29 | 832.3 | 841.0 | +8.7 |
| 30 | 838.0 | 858.8 | +20.9 |
| 31 | 858.4 | 880.0 | +21.5 |
| 32 | 876.6 | 901.3 | +24.7 |
| 33 | 911.0 | 939.6 | +28.6 |
| 34 | 965.0 | 998.2 | +33.2 |
| 35 | 971.9 | 1007.0 | +35.1 |
| 36 | 980.6 | 1007.4 | +26.8 |
| 37 | 1000.7 | 1013.6 | +12.9 |
| 38 | 1009.5 | 1019.5 | +10.0 |
| 39 | 1015.1 | 1024.0 | +8.9 |
| 40 | 1112.6 | 1118.9 | +6.3 |
| 41 | 1138.8 | 1140.4 | +1.6 |
| 42 | 1169.3 | 1149.8 | -19.5 |
| 43 | 1180.8 | 1173.3 | -7.5 |
| 44 | 1203.0 | 1205.9 | +3.0 |
| 45 | 1211.6 | 1213.0 | +1.4 |
| 46 | 1223.4 | 1227.0 | +3.6 |
| 47 | 1246.9 | 1259.8 | +12.9 |
| 48 | 1270.3 | 1281.8 | +11.5 |
| 49 | 1276.4 | 1284.9 | +8.5 |
| 50 | 1346.0 | 1325.6 | -20.5 |
| 51 | 1360.0 | 1360.0 | -0.1 |
| 52 | 1369.3 | 1375.2 | +5.9 |
| 53 | 1421.6 | 1405.7 | -15.8 |
| 54 | 1446.3 | 1448.0 | +1.8 |
| 55 | 1450.3 | 1473.4 | +23.1 |
| 56 | 1468.3 | 1487.8 | +19.6 |
| 57 | 1481.7 | 1502.1 | +20.4 |
| 58 | 1504.5 | 1528.3 | +23.8 |
| 59 | 1530.5 | 1564.1 | +33.7 |
| 60 | 1553.9 | 1580.2 | +26.3 |
| 61 | 1620.5 | 1644.7 | +24.2 |
| 62 | 1640.5 | 1682.1 | +41.7 |
| 63 | 1660.0 | 1691.9 | +31.9 |
| 64 | 1665.9 | 1697.5 | +31.6 |
| 65 | 1687.8 | 1735.2 | +47.4 |
| 66 | 3162.0 | 3206.7 | +44.7 |
| 67 | 3174.6 | 3218.7 | +44.1 |
| 68 | 3175.8 | 3219.9 | +44.2 |
| 69 | 3177.9 | 3221.4 | +43.4 |
| 70 | 3185.1 | 3228.9 | +43.8 |
| 71 | 3193.0 | 3236.7 | +43.7 |
| 72 | 3195.8 | 3239.4 | +43.6 |
| 73 | 3204.5 | 3247.7 | +43.2 |
| 74 | 3207.6 | 3251.0 | +43.5 |
| 75 | 3750.9 | 3790.2 | +39.3 |
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 10:58:08 → 2026-10-05 13:21:55, 8627 s, peak 6.61 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest