dibenzofuran+CN C13H7NO
A2_79f5b634ce · SMILES N#Cc1ccc2c(c1)oc1ccccc12 · InChIKey UAWKBKHHKGFTSQ-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 | 64.5 | 77.7 | +13.2 |
| 2 | 121.6 | 139.4 | +17.8 |
| 3 | 141.4 | 152.7 | +11.2 |
| 4 | 172.3 | 190.0 | +17.7 |
| 5 | 227.1 | 237.6 | +10.5 |
| 6 | 308.4 | 322.7 | +14.3 |
| 7 | 319.4 | 330.3 | +10.9 |
| 8 | 361.6 | 365.5 | +3.8 |
| 9 | 423.9 | 437.9 | +14.0 |
| 10 | 454.2 | 462.6 | +8.4 |
| 11 | 500.2 | 510.6 | +10.4 |
| 12 | 501.7 | 517.6 | +15.9 |
| 13 | 532.0 | 537.0 | +5.0 |
| 14 | 574.9 | 582.5 | +7.6 |
| 15 | 578.3 | 589.5 | +11.1 |
| 16 | 590.0 | 602.8 | +12.8 |
| 17 | 648.7 | 663.4 | +14.7 |
| 18 | 671.2 | 675.6 | +4.4 |
| 19 | 730.0 | 736.1 | +6.1 |
| 20 | 732.9 | 752.5 | +19.7 |
| 21 | 760.5 | 779.8 | +19.3 |
| 22 | 770.9 | 780.5 | +9.5 |
| 23 | 774.0 | 789.7 | +15.8 |
| 24 | 838.5 | 855.3 | +16.9 |
| 25 | 865.5 | 873.0 | +7.4 |
| 26 | 870.6 | 891.5 | +20.8 |
| 27 | 891.6 | 918.7 | +27.1 |
| 28 | 939.1 | 967.6 | +28.5 |
| 29 | 956.0 | 971.5 | +15.5 |
| 30 | 957.4 | 985.5 | +28.1 |
| 31 | 979.3 | 1011.5 | +32.1 |
| 32 | 1021.9 | 1031.0 | +9.1 |
| 33 | 1044.6 | 1051.3 | +6.7 |
| 34 | 1133.6 | 1140.7 | +7.1 |
| 35 | 1153.1 | 1163.1 | +10.0 |
| 36 | 1167.3 | 1173.3 | +6.0 |
| 37 | 1188.3 | 1183.1 | -5.1 |
| 38 | 1228.8 | 1231.9 | +3.0 |
| 39 | 1244.1 | 1256.4 | +12.4 |
| 40 | 1295.5 | 1299.6 | +4.1 |
| 41 | 1306.0 | 1312.0 | +5.9 |
| 42 | 1341.0 | 1334.3 | -6.6 |
| 43 | 1374.1 | 1345.6 | -28.5 |
| 44 | 1390.4 | 1378.7 | -11.7 |
| 45 | 1473.3 | 1486.4 | +13.1 |
| 46 | 1501.0 | 1516.1 | +15.1 |
| 47 | 1506.3 | 1520.6 | +14.3 |
| 48 | 1539.8 | 1560.7 | +20.9 |
| 49 | 1615.9 | 1648.5 | +32.7 |
| 50 | 1642.8 | 1675.3 | +32.5 |
| 51 | 1657.1 | 1693.5 | +36.4 |
| 52 | 1684.9 | 1729.9 | +45.0 |
| 53 | 2346.7 | 2387.0 | +40.3 |
| 54 | 3193.0 | 3235.8 | +42.7 |
| 55 | 3203.1 | 3245.5 | +42.4 |
| 56 | 3205.9 | 3247.8 | +41.9 |
| 57 | 3214.6 | 3256.3 | +41.8 |
| 58 | 3225.7 | 3267.6 | +41.9 |
| 59 | 3228.8 | 3270.9 | +42.2 |
| 60 | 3239.5 | 3280.3 | +40.8 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-12 01:28:02 → 2026-10-12 03:26:02, 7078 s, peak 4.36 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest