acenaphthylene+OH C12H8O
A2_8524d4dcc4 · SMILES Oc1ccc2cccc3c2c1C=C3 · InChIKey DZYFZSQSWZWLHA-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 116.0 | 129.9 | +13.9 |
| 2 | 197.2 | 203.5 | +6.4 |
| 3 | 230.4 | 234.8 | +4.5 |
| 4 | 287.6 | 294.0 | +6.5 |
| 5 | 296.3 | 310.3 | +13.9 |
| 6 | 374.7 | 419.6 | +44.9 |
| 7 | 407.3 | 423.2 | +15.9 |
| 8 | 419.3 | 440.7 | +21.4 |
| 9 | 482.7 | 486.3 | +3.6 |
| 10 | 530.3 | 534.3 | +3.9 |
| 11 | 539.8 | 552.0 | +12.2 |
| 12 | 568.3 | 576.8 | +8.5 |
| 13 | 593.6 | 606.7 | +13.1 |
| 14 | 614.1 | 616.5 | +2.4 |
| 15 | 660.2 | 666.2 | +6.1 |
| 16 | 683.5 | 688.5 | +5.0 |
| 17 | 707.8 | 720.6 | +12.9 |
| 18 | 740.8 | 744.3 | +3.5 |
| 19 | 742.7 | 745.7 | +2.9 |
| 20 | 767.9 | 787.1 | +19.2 |
| 21 | 802.9 | 821.5 | +18.6 |
| 22 | 844.6 | 858.2 | +13.6 |
| 23 | 873.5 | 881.0 | +7.4 |
| 24 | 917.5 | 944.0 | +26.5 |
| 25 | 921.6 | 954.0 | +32.5 |
| 26 | 933.4 | 967.3 | +34.0 |
| 27 | 966.4 | 1002.1 | +35.7 |
| 28 | 997.5 | 1004.2 | +6.7 |
| 29 | 1034.5 | 1047.4 | +12.9 |
| 30 | 1063.7 | 1072.5 | +8.8 |
| 31 | 1114.2 | 1115.5 | +1.3 |
| 32 | 1124.0 | 1136.3 | +12.3 |
| 33 | 1185.7 | 1174.6 | -11.1 |
| 34 | 1210.8 | 1218.4 | +7.6 |
| 35 | 1235.3 | 1246.9 | +11.6 |
| 36 | 1255.2 | 1255.9 | +0.7 |
| 37 | 1294.8 | 1304.7 | +9.9 |
| 38 | 1307.5 | 1324.1 | +16.7 |
| 39 | 1358.9 | 1362.4 | +3.4 |
| 40 | 1396.8 | 1415.5 | +18.6 |
| 41 | 1439.8 | 1441.4 | +1.6 |
| 42 | 1466.5 | 1478.8 | +12.3 |
| 43 | 1480.6 | 1486.2 | +5.6 |
| 44 | 1512.7 | 1544.9 | +32.2 |
| 45 | 1539.2 | 1563.7 | +24.5 |
| 46 | 1550.2 | 1576.3 | +26.2 |
| 47 | 1658.1 | 1690.5 | +32.4 |
| 48 | 1663.8 | 1699.0 | +35.2 |
| 49 | 1688.5 | 1725.8 | +37.3 |
| 50 | 3159.4 | 3204.1 | +44.7 |
| 51 | 3178.5 | 3221.5 | +43.0 |
| 52 | 3186.9 | 3230.3 | +43.4 |
| 53 | 3193.0 | 3236.7 | +43.7 |
| 54 | 3204.1 | 3247.0 | +42.9 |
| 55 | 3230.2 | 3272.0 | +41.8 |
| 56 | 3254.0 | 3295.7 | +41.7 |
| 57 | 3745.0 | 3784.4 | +39.4 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-13 06:17:14 → 2026-10-13 08:16:43, 7168 s, peak 3.75 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest