dibenzofuran+NH2 C12H9NO
A2_3a5def0ce1 · SMILES Nc1cccc2oc3ccccc3c12 · InChIKey RCDMUNHSQCVVBJ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 100.7 | 113.4 | +12.7 |
| 2 | 123.5 | 136.8 | +13.3 |
| 3 | 184.2 | 189.3 | +5.1 |
| 4 | 229.5 | 241.4 | +12.0 |
| 5 | 301.0 | 317.9 | +16.9 |
| 6 | 320.7 | 330.9 | +10.2 |
| 7 | 333.9 | 360.9 | +27.0 |
| 8 | 356.3 | 367.1 | +10.8 |
| 9 | 423.2 | 426.1 | +2.8 |
| 10 | 443.1 | 452.4 | +9.3 |
| 11 | 535.3 | 547.4 | +12.1 |
| 12 | 544.2 | 550.3 | +6.1 |
| 13 | 566.1 | 569.8 | +3.7 |
| 14 | 578.0 | 584.4 | +6.4 |
| 15 | 581.3 | 595.3 | +14.0 |
| 16 | 606.5 | 625.7 | +19.2 |
| 17 | 665.0 | 673.3 | +8.3 |
| 18 | 673.8 | 689.4 | +15.6 |
| 19 | 710.7 | 718.8 | +8.1 |
| 20 | 726.5 | 743.5 | +17.0 |
| 21 | 758.7 | 774.2 | +15.6 |
| 22 | 761.8 | 778.8 | +17.0 |
| 23 | 780.4 | 802.9 | +22.5 |
| 24 | 814.8 | 821.8 | +7.0 |
| 25 | 846.8 | 873.9 | +27.1 |
| 26 | 862.9 | 878.4 | +15.5 |
| 27 | 867.1 | 885.3 | +18.2 |
| 28 | 923.8 | 956.5 | +32.8 |
| 29 | 944.4 | 978.1 | +33.6 |
| 30 | 968.6 | 1000.4 | +31.8 |
| 31 | 1020.0 | 1029.0 | +9.0 |
| 32 | 1030.5 | 1042.7 | +12.1 |
| 33 | 1053.9 | 1062.7 | +8.8 |
| 34 | 1086.2 | 1093.6 | +7.4 |
| 35 | 1135.7 | 1141.0 | +5.2 |
| 36 | 1157.9 | 1165.9 | +8.0 |
| 37 | 1185.3 | 1181.7 | -3.6 |
| 38 | 1198.0 | 1197.3 | -0.7 |
| 39 | 1233.3 | 1243.4 | +10.1 |
| 40 | 1274.1 | 1282.7 | +8.7 |
| 41 | 1305.3 | 1315.6 | +10.4 |
| 42 | 1338.9 | 1336.7 | -2.2 |
| 43 | 1344.2 | 1359.2 | +15.0 |
| 44 | 1386.6 | 1360.2 | -26.5 |
| 45 | 1408.5 | 1386.5 | -22.0 |
| 46 | 1479.5 | 1495.6 | +16.1 |
| 47 | 1500.4 | 1513.0 | +12.6 |
| 48 | 1520.4 | 1536.7 | +16.3 |
| 49 | 1546.5 | 1567.2 | +20.8 |
| 50 | 1636.5 | 1669.7 | +33.3 |
| 51 | 1649.0 | 1683.4 | +34.3 |
| 52 | 1657.8 | 1688.8 | +31.0 |
| 53 | 1679.7 | 1714.1 | +34.5 |
| 54 | 1697.3 | 1727.7 | +30.4 |
| 55 | 3176.8 | 3220.7 | +43.8 |
| 56 | 3187.8 | 3231.1 | +43.3 |
| 57 | 3199.6 | 3242.8 | +43.2 |
| 58 | 3200.0 | 3243.5 | +43.5 |
| 59 | 3209.8 | 3252.9 | +43.1 |
| 60 | 3223.4 | 3265.9 | +42.6 |
| 61 | 3233.0 | 3275.2 | +42.2 |
| 62 | 3542.8 | 3591.3 | +48.5 |
| 63 | 3641.0 | 3690.7 | +49.7 |
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, 2026-10-02 08:05:48 → 2026-10-02 09:21:51, 4562 s, peak 4.55 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest