dibenzofuran+CN C13H7NO
A2_f65ff65cf5 · SMILES N#Cc1ccc2oc3ccccc3c2c1 · InChIKey JMLMVVOQPAPVOQ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 75.4 | 89.2 | +13.8 |
| 2 | 115.0 | 130.7 | +15.7 |
| 3 | 122.9 | 136.6 | +13.7 |
| 4 | 182.2 | 195.7 | +13.5 |
| 5 | 232.1 | 244.2 | +12.1 |
| 6 | 299.2 | 312.1 | +12.9 |
| 7 | 327.0 | 342.3 | +15.3 |
| 8 | 373.2 | 375.3 | +2.0 |
| 9 | 431.3 | 439.9 | +8.5 |
| 10 | 451.6 | 455.9 | +4.2 |
| 11 | 482.4 | 488.6 | +6.2 |
| 12 | 502.3 | 519.0 | +16.8 |
| 13 | 513.1 | 520.8 | +7.8 |
| 14 | 574.1 | 588.2 | +14.1 |
| 15 | 580.4 | 592.0 | +11.6 |
| 16 | 629.3 | 634.8 | +5.5 |
| 17 | 632.6 | 645.3 | +12.6 |
| 18 | 650.4 | 655.4 | +5.0 |
| 19 | 731.8 | 737.5 | +5.7 |
| 20 | 738.5 | 758.2 | +19.8 |
| 21 | 759.5 | 778.1 | +18.6 |
| 22 | 772.4 | 788.0 | +15.7 |
| 23 | 809.1 | 817.1 | +8.0 |
| 24 | 836.0 | 853.1 | +17.1 |
| 25 | 864.2 | 871.7 | +7.5 |
| 26 | 870.5 | 887.2 | +16.6 |
| 27 | 904.2 | 913.2 | +9.1 |
| 28 | 904.7 | 930.4 | +25.7 |
| 29 | 939.0 | 967.8 | +28.9 |
| 30 | 955.3 | 983.1 | +27.8 |
| 31 | 979.1 | 1011.8 | +32.7 |
| 32 | 1035.0 | 1043.8 | +8.8 |
| 33 | 1051.0 | 1056.3 | +5.4 |
| 34 | 1132.9 | 1139.8 | +6.9 |
| 35 | 1154.4 | 1155.3 | +0.9 |
| 36 | 1180.8 | 1183.3 | +2.5 |
| 37 | 1190.1 | 1201.2 | +11.1 |
| 38 | 1232.4 | 1241.7 | +9.3 |
| 39 | 1241.0 | 1252.7 | +11.8 |
| 40 | 1287.2 | 1294.3 | +7.0 |
| 41 | 1314.1 | 1315.9 | +1.8 |
| 42 | 1337.0 | 1328.0 | -9.0 |
| 43 | 1365.9 | 1343.4 | -22.5 |
| 44 | 1392.8 | 1372.1 | -20.8 |
| 45 | 1474.8 | 1488.1 | +13.4 |
| 46 | 1494.3 | 1510.0 | +15.7 |
| 47 | 1520.4 | 1538.1 | +17.8 |
| 48 | 1529.7 | 1549.8 | +20.1 |
| 49 | 1631.1 | 1663.1 | +32.0 |
| 50 | 1640.9 | 1674.7 | +33.8 |
| 51 | 1655.3 | 1690.2 | +35.0 |
| 52 | 1685.7 | 1731.2 | +45.5 |
| 53 | 2346.7 | 2385.9 | +39.3 |
| 54 | 3193.8 | 3236.3 | +42.4 |
| 55 | 3204.8 | 3247.4 | +42.6 |
| 56 | 3215.2 | 3257.2 | +41.9 |
| 57 | 3219.3 | 3260.9 | +41.6 |
| 58 | 3221.3 | 3263.2 | +41.8 |
| 59 | 3227.8 | 3270.0 | +42.3 |
| 60 | 3232.4 | 3274.2 | +41.8 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-15 14:52:43 → 2026-10-15 19:34:38, 16909 s, peak 4.36 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest