dibenzofuran+Cl C12H7ClO
A2_ea32783b24 · SMILES Clc1ccc2c(c1)oc1ccccc12 · InChIKey BBOZMMAURMEVAR-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 | 68.4 | 82.3 | +13.9 |
| 2 | 145.5 | 155.4 | +9.8 |
| 3 | 164.8 | 171.0 | +6.3 |
| 4 | 199.2 | 213.6 | +14.4 |
| 5 | 278.3 | 282.2 | +3.9 |
| 6 | 318.3 | 328.8 | +10.5 |
| 7 | 343.8 | 356.8 | +13.0 |
| 8 | 359.3 | 363.8 | +4.5 |
| 9 | 440.9 | 455.4 | +14.5 |
| 10 | 454.1 | 462.5 | +8.4 |
| 11 | 508.9 | 513.0 | +4.0 |
| 12 | 540.1 | 543.6 | +3.5 |
| 13 | 575.0 | 578.8 | +3.8 |
| 14 | 576.5 | 591.3 | +14.8 |
| 15 | 606.2 | 627.2 | +21.0 |
| 16 | 656.9 | 662.0 | +5.2 |
| 17 | 710.8 | 717.9 | +7.0 |
| 18 | 728.1 | 749.3 | +21.3 |
| 19 | 757.2 | 771.9 | +14.7 |
| 20 | 766.9 | 778.0 | +11.1 |
| 21 | 768.8 | 784.4 | +15.6 |
| 22 | 822.3 | 839.4 | +17.1 |
| 23 | 864.3 | 872.3 | +8.0 |
| 24 | 866.7 | 889.9 | +23.2 |
| 25 | 869.9 | 894.9 | +25.0 |
| 26 | 914.1 | 925.8 | +11.6 |
| 27 | 934.8 | 968.0 | +33.1 |
| 28 | 944.2 | 976.4 | +32.2 |
| 29 | 975.2 | 1008.0 | +32.9 |
| 30 | 1023.0 | 1031.5 | +8.5 |
| 31 | 1045.1 | 1051.5 | +6.4 |
| 32 | 1085.1 | 1099.0 | +13.9 |
| 33 | 1132.6 | 1139.2 | +6.6 |
| 34 | 1158.1 | 1161.9 | +3.8 |
| 35 | 1186.5 | 1181.8 | -4.8 |
| 36 | 1227.2 | 1229.7 | +2.5 |
| 37 | 1232.5 | 1248.7 | +16.2 |
| 38 | 1264.8 | 1271.8 | +6.9 |
| 39 | 1299.3 | 1296.8 | -2.5 |
| 40 | 1338.5 | 1333.5 | -5.0 |
| 41 | 1371.5 | 1344.4 | -27.1 |
| 42 | 1392.4 | 1377.5 | -14.8 |
| 43 | 1465.2 | 1480.9 | +15.7 |
| 44 | 1498.2 | 1511.6 | +13.3 |
| 45 | 1503.6 | 1518.8 | +15.2 |
| 46 | 1531.8 | 1553.2 | +21.4 |
| 47 | 1628.9 | 1662.7 | +33.8 |
| 48 | 1643.4 | 1676.2 | +32.9 |
| 49 | 1651.1 | 1688.0 | +36.8 |
| 50 | 1683.3 | 1729.3 | +46.1 |
| 51 | 3190.7 | 3233.5 | +42.7 |
| 52 | 3200.5 | 3243.5 | +43.0 |
| 53 | 3202.5 | 3244.3 | +41.8 |
| 54 | 3212.5 | 3255.8 | +43.3 |
| 55 | 3225.9 | 3268.4 | +42.5 |
| 56 | 3229.3 | 3272.1 | +42.8 |
| 57 | 3244.5 | 3285.6 | +41.1 |
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 09:05:19 → 2026-10-11 10:14:42, 4163 s, peak 4.08 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest