dibenzofuran+Cl C12H7ClO
A2_f29090ff8c · SMILES Clc1ccc2oc3ccccc3c2c1 · InChIKey PRKTYWJFCODJOA-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 | 82.8 | 95.5 | +12.7 |
| 2 | 127.3 | 139.2 | +11.8 |
| 3 | 153.7 | 160.0 | +6.3 |
| 4 | 208.3 | 219.4 | +11.2 |
| 5 | 302.9 | 313.4 | +10.5 |
| 6 | 308.2 | 314.9 | +6.7 |
| 7 | 343.6 | 347.8 | +4.2 |
| 8 | 371.6 | 386.4 | +14.8 |
| 9 | 433.9 | 442.9 | +9.1 |
| 10 | 452.4 | 457.2 | +4.8 |
| 11 | 480.6 | 484.2 | +3.5 |
| 12 | 537.3 | 541.5 | +4.2 |
| 13 | 572.6 | 586.9 | +14.3 |
| 14 | 594.0 | 612.0 | +18.0 |
| 15 | 616.3 | 621.7 | +5.4 |
| 16 | 638.0 | 641.9 | +3.9 |
| 17 | 706.0 | 713.4 | +7.4 |
| 18 | 728.0 | 749.7 | +21.7 |
| 19 | 759.4 | 778.6 | +19.2 |
| 20 | 769.2 | 785.2 | +16.0 |
| 21 | 792.4 | 798.6 | +6.2 |
| 22 | 821.3 | 840.9 | +19.5 |
| 23 | 866.0 | 873.0 | +7.0 |
| 24 | 869.0 | 886.6 | +17.6 |
| 25 | 877.3 | 887.3 | +10.0 |
| 26 | 881.9 | 907.2 | +25.3 |
| 27 | 936.3 | 966.4 | +30.1 |
| 28 | 941.7 | 971.1 | +29.4 |
| 29 | 976.1 | 1009.1 | +33.1 |
| 30 | 1033.5 | 1042.0 | +8.5 |
| 31 | 1047.1 | 1053.1 | +6.0 |
| 32 | 1089.7 | 1104.3 | +14.6 |
| 33 | 1135.3 | 1139.4 | +4.2 |
| 34 | 1152.4 | 1153.8 | +1.3 |
| 35 | 1184.8 | 1183.9 | -1.0 |
| 36 | 1226.3 | 1231.1 | +4.8 |
| 37 | 1235.4 | 1249.2 | +13.8 |
| 38 | 1283.1 | 1288.9 | +5.8 |
| 39 | 1301.4 | 1303.6 | +2.2 |
| 40 | 1331.1 | 1325.3 | -5.8 |
| 41 | 1366.5 | 1339.2 | -27.2 |
| 42 | 1390.6 | 1365.8 | -24.8 |
| 43 | 1467.4 | 1483.4 | +16.0 |
| 44 | 1488.4 | 1503.5 | +15.2 |
| 45 | 1513.1 | 1528.4 | +15.3 |
| 46 | 1529.5 | 1549.9 | +20.3 |
| 47 | 1630.7 | 1666.0 | +35.4 |
| 48 | 1644.5 | 1676.5 | +32.0 |
| 49 | 1650.8 | 1686.7 | +35.9 |
| 50 | 1683.8 | 1727.5 | +43.7 |
| 51 | 3190.5 | 3233.3 | +42.7 |
| 52 | 3200.6 | 3243.3 | +42.7 |
| 53 | 3212.6 | 3254.8 | +42.2 |
| 54 | 3220.7 | 3262.8 | +42.1 |
| 55 | 3224.5 | 3266.7 | +42.2 |
| 56 | 3227.3 | 3268.8 | +41.5 |
| 57 | 3233.1 | 3275.6 | +42.5 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-11 13:50:47 → 2026-10-11 15:21:24, 5437 s, peak 4.09 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest