pyrene+OH C16H10O
A2_b1b28842fa · SMILES Oc1ccc2ccc3cccc4ccc1c2c34 · InChIKey BIJNHUAPTJVVNQ-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 | 63.4 | 86.5 | +23.1 |
| 2 | 110.8 | 129.4 | +18.6 |
| 3 | 168.1 | 198.0 | +29.9 |
| 4 | 202.4 | 209.8 | +7.4 |
| 5 | 256.6 | 276.3 | +19.6 |
| 6 | 263.9 | 290.0 | +26.1 |
| 7 | 284.1 | 321.7 | +37.6 |
| 8 | 324.5 | 334.9 | +10.3 |
| 9 | 391.5 | 395.4 | +3.9 |
| 10 | 422.7 | 428.1 | +5.3 |
| 11 | 434.4 | 449.5 | +15.1 |
| 12 | 456.8 | 463.3 | +6.5 |
| 13 | 492.0 | 495.8 | +3.8 |
| 14 | 505.7 | 515.7 | +10.0 |
| 15 | 519.7 | 531.9 | +12.2 |
| 16 | 528.0 | 532.8 | +4.8 |
| 17 | 549.9 | 560.1 | +10.2 |
| 18 | 554.5 | 562.3 | +7.7 |
| 19 | 601.4 | 610.0 | +8.6 |
| 20 | 623.6 | 639.4 | +15.8 |
| 21 | 686.5 | 700.9 | +14.4 |
| 22 | 703.4 | 707.9 | +4.5 |
| 23 | 713.1 | 720.6 | +7.5 |
| 24 | 716.6 | 726.1 | +9.5 |
| 25 | 769.0 | 782.3 | +13.3 |
| 26 | 779.5 | 784.4 | +4.9 |
| 27 | 797.5 | 810.1 | +12.6 |
| 28 | 807.9 | 824.7 | +16.8 |
| 29 | 832.2 | 842.0 | +9.8 |
| 30 | 844.5 | 863.1 | +18.6 |
| 31 | 857.4 | 875.4 | +18.0 |
| 32 | 902.1 | 923.6 | +21.5 |
| 33 | 915.4 | 928.8 | +13.5 |
| 34 | 938.9 | 975.7 | +36.8 |
| 35 | 947.8 | 981.0 | +33.3 |
| 36 | 966.5 | 999.9 | +33.4 |
| 37 | 976.6 | 1000.9 | +24.2 |
| 38 | 992.8 | 1010.3 | +17.6 |
| 39 | 1086.4 | 1095.7 | +9.3 |
| 40 | 1124.6 | 1134.3 | +9.8 |
| 41 | 1130.4 | 1136.0 | +5.6 |
| 42 | 1177.7 | 1151.6 | -26.1 |
| 43 | 1188.4 | 1192.6 | +4.1 |
| 44 | 1201.8 | 1201.3 | -0.5 |
| 45 | 1216.0 | 1217.3 | +1.2 |
| 46 | 1226.7 | 1235.1 | +8.4 |
| 47 | 1252.6 | 1262.7 | +10.0 |
| 48 | 1274.2 | 1281.8 | +7.6 |
| 49 | 1279.9 | 1288.4 | +8.5 |
| 50 | 1324.6 | 1320.2 | -4.3 |
| 51 | 1373.0 | 1358.8 | -14.3 |
| 52 | 1376.5 | 1390.5 | +14.0 |
| 53 | 1419.3 | 1407.7 | -11.7 |
| 54 | 1433.4 | 1453.8 | +20.4 |
| 55 | 1446.0 | 1462.1 | +16.1 |
| 56 | 1463.4 | 1476.8 | +13.4 |
| 57 | 1476.5 | 1493.9 | +17.4 |
| 58 | 1504.7 | 1530.4 | +25.8 |
| 59 | 1538.0 | 1568.3 | +30.3 |
| 60 | 1557.5 | 1584.7 | +27.3 |
| 61 | 1613.9 | 1637.2 | +23.3 |
| 62 | 1646.0 | 1685.5 | +39.5 |
| 63 | 1652.3 | 1689.3 | +37.0 |
| 64 | 1665.5 | 1694.6 | +29.1 |
| 65 | 1683.7 | 1730.7 | +47.0 |
| 66 | 3151.5 | 3199.1 | +47.6 |
| 67 | 3176.1 | 3220.2 | +44.1 |
| 68 | 3178.3 | 3221.4 | +43.1 |
| 69 | 3185.9 | 3230.1 | +44.2 |
| 70 | 3187.5 | 3231.0 | +43.4 |
| 71 | 3191.2 | 3235.2 | +44.0 |
| 72 | 3195.6 | 3239.7 | +44.1 |
| 73 | 3203.0 | 3246.1 | +43.1 |
| 74 | 3216.8 | 3259.8 | +43.0 |
| 75 | 3774.5 | 3814.5 | +40.1 |
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, 2026-10-04 14:25:14 → 2026-10-04 16:49:38, 8664 s, peak 6.58 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest