acenaphthylene+Cl C12H7Cl
A2_40eadd8876 · SMILES ClC1=Cc2cccc3cccc1c23 · InChIKey IUOZUYUGGOKLEA-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
54 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 | 110.1 | 124.2 | +14.1 |
| 2 | 169.1 | 181.5 | +12.4 |
| 3 | 179.4 | 185.2 | +5.8 |
| 4 | 220.5 | 230.1 | +9.6 |
| 5 | 298.7 | 301.9 | +3.2 |
| 6 | 359.0 | 362.4 | +3.4 |
| 7 | 410.3 | 426.9 | +16.6 |
| 8 | 454.2 | 459.8 | +5.6 |
| 9 | 465.6 | 475.8 | +10.2 |
| 10 | 529.4 | 533.3 | +3.9 |
| 11 | 545.8 | 549.2 | +3.4 |
| 12 | 573.1 | 578.2 | +5.1 |
| 13 | 584.9 | 596.7 | +11.8 |
| 14 | 635.9 | 644.9 | +9.0 |
| 15 | 673.6 | 681.4 | +7.8 |
| 16 | 686.5 | 691.5 | +5.0 |
| 17 | 760.8 | 769.5 | +8.7 |
| 18 | 770.0 | 785.1 | +15.1 |
| 19 | 787.7 | 798.9 | +11.2 |
| 20 | 818.8 | 823.5 | +4.8 |
| 21 | 824.6 | 842.3 | +17.7 |
| 22 | 859.9 | 874.4 | +14.5 |
| 23 | 923.1 | 947.0 | +24.0 |
| 24 | 932.0 | 948.4 | +16.3 |
| 25 | 936.1 | 959.2 | +23.1 |
| 26 | 968.9 | 1004.5 | +35.6 |
| 27 | 980.3 | 1014.6 | +34.3 |
| 28 | 1044.1 | 1046.3 | +2.2 |
| 29 | 1058.5 | 1075.3 | +16.8 |
| 30 | 1067.2 | 1077.1 | +10.0 |
| 31 | 1122.3 | 1129.5 | +7.2 |
| 32 | 1184.8 | 1175.3 | -9.5 |
| 33 | 1213.6 | 1218.3 | +4.7 |
| 34 | 1223.4 | 1226.6 | +3.3 |
| 35 | 1255.7 | 1257.4 | +1.7 |
| 36 | 1287.9 | 1301.2 | +13.4 |
| 37 | 1303.6 | 1314.4 | +10.9 |
| 38 | 1395.4 | 1410.9 | +15.5 |
| 39 | 1426.9 | 1421.2 | -5.8 |
| 40 | 1465.6 | 1475.4 | +9.8 |
| 41 | 1473.3 | 1478.3 | +5.0 |
| 42 | 1503.7 | 1531.4 | +27.8 |
| 43 | 1533.0 | 1561.7 | +28.7 |
| 44 | 1557.0 | 1586.7 | +29.7 |
| 45 | 1651.4 | 1683.8 | +32.4 |
| 46 | 1665.0 | 1699.2 | +34.2 |
| 47 | 1677.5 | 1719.0 | +41.5 |
| 48 | 3182.3 | 3225.3 | +43.0 |
| 49 | 3184.6 | 3227.5 | +42.9 |
| 50 | 3193.2 | 3236.2 | +43.0 |
| 51 | 3198.3 | 3241.1 | +42.8 |
| 52 | 3205.8 | 3248.3 | +42.5 |
| 53 | 3210.8 | 3253.1 | +42.3 |
| 54 | 3257.2 | 3298.4 | +41.2 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-10 17:04:55 → 2026-10-10 18:12:32, 4057 s, peak 3.76 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest