dibenzofuran+CONH2 C13H9NO2
A2_429f6cd63b · SMILES NC(=O)c1cccc2c1oc1ccccc12 · InChIKey INOUWZSYSIRLAI-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 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 | 53.8 | 85.0 | +31.3 |
| 2 | 79.4 | 97.1 | +17.8 |
| 3 | 117.5 | 129.9 | +12.4 |
| 4 | 125.9 | 133.6 | +7.7 |
| 5 | 182.9 | 198.1 | +15.1 |
| 6 | 249.5 | 255.8 | +6.3 |
| 7 | 297.7 | 309.1 | +11.3 |
| 8 | 313.6 | 324.1 | +10.5 |
| 9 | 340.2 | 346.1 | +5.9 |
| 10 | 378.0 | 385.6 | +7.5 |
| 11 | 434.0 | 447.4 | +13.4 |
| 12 | 437.8 | 463.3 | +25.5 |
| 13 | 459.9 | 471.3 | +11.4 |
| 14 | 514.9 | 522.5 | +7.6 |
| 15 | 560.4 | 570.3 | +9.9 |
| 16 | 571.0 | 580.0 | +9.0 |
| 17 | 577.6 | 592.1 | +14.5 |
| 18 | 584.3 | 593.3 | +9.0 |
| 19 | 598.9 | 611.0 | +12.1 |
| 20 | 632.2 | 640.4 | +8.2 |
| 21 | 656.9 | 664.0 | +7.1 |
| 22 | 711.0 | 716.7 | +5.8 |
| 23 | 734.9 | 755.3 | +20.4 |
| 24 | 757.8 | 776.0 | +18.3 |
| 25 | 767.6 | 783.0 | +15.4 |
| 26 | 772.8 | 788.9 | +16.2 |
| 27 | 822.8 | 843.4 | +20.7 |
| 28 | 839.7 | 848.9 | +9.2 |
| 29 | 867.1 | 875.1 | +7.9 |
| 30 | 869.6 | 890.4 | +20.8 |
| 31 | 901.5 | 910.1 | +8.6 |
| 32 | 923.5 | 955.4 | +32.0 |
| 33 | 935.5 | 967.8 | +32.3 |
| 34 | 967.0 | 999.1 | +32.1 |
| 35 | 975.1 | 1007.4 | +32.3 |
| 36 | 1041.2 | 1049.1 | +7.9 |
| 37 | 1073.1 | 1085.2 | +12.1 |
| 38 | 1090.1 | 1103.3 | +13.2 |
| 39 | 1117.7 | 1133.6 | +15.9 |
| 40 | 1141.1 | 1146.6 | +5.5 |
| 41 | 1182.7 | 1181.6 | -1.1 |
| 42 | 1189.7 | 1191.9 | +2.1 |
| 43 | 1225.1 | 1230.0 | +5.0 |
| 44 | 1233.1 | 1247.4 | +14.2 |
| 45 | 1269.2 | 1277.9 | +8.7 |
| 46 | 1299.0 | 1306.8 | +7.8 |
| 47 | 1342.3 | 1341.6 | -0.7 |
| 48 | 1361.9 | 1344.9 | -17.0 |
| 49 | 1379.3 | 1373.4 | -5.9 |
| 50 | 1402.3 | 1403.2 | +0.9 |
| 51 | 1456.2 | 1474.0 | +17.8 |
| 52 | 1497.6 | 1510.3 | +12.8 |
| 53 | 1520.8 | 1538.2 | +17.4 |
| 54 | 1537.8 | 1558.1 | +20.3 |
| 55 | 1634.5 | 1661.0 | +26.6 |
| 56 | 1641.1 | 1669.5 | +28.5 |
| 57 | 1648.5 | 1682.5 | +34.0 |
| 58 | 1650.7 | 1688.7 | +38.0 |
| 59 | 1681.3 | 1726.5 | +45.1 |
| 60 | 1797.4 | 1830.3 | +32.9 |
| 61 | 3188.7 | 3231.4 | +42.7 |
| 62 | 3191.6 | 3234.1 | +42.5 |
| 63 | 3198.8 | 3241.7 | +42.9 |
| 64 | 3203.6 | 3247.1 | +43.6 |
| 65 | 3211.3 | 3253.9 | +42.5 |
| 66 | 3216.0 | 3258.5 | +42.5 |
| 67 | 3228.9 | 3271.1 | +42.3 |
| 68 | 3571.4 | 3619.9 | +48.5 |
| 69 | 3691.4 | 3740.4 | +49.0 |
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 09:21:51 → 2026-10-02 11:16:47, 6896 s, peak 5.53 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest