dibenzofuran+CN C13H7NO
A2_7fb917c8c9 · SMILES N#Cc1cccc2c1oc1ccccc12 · InChIKey OYPJZMYWNAUSJU-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 | 83.0 | 95.5 | +12.5 |
| 2 | 111.6 | 125.1 | +13.5 |
| 3 | 116.0 | 130.4 | +14.5 |
| 4 | 184.2 | 199.7 | +15.5 |
| 5 | 234.6 | 243.9 | +9.3 |
| 6 | 294.9 | 307.2 | +12.2 |
| 7 | 319.0 | 330.5 | +11.5 |
| 8 | 407.3 | 417.4 | +10.0 |
| 9 | 415.8 | 431.1 | +15.3 |
| 10 | 426.4 | 433.6 | +7.2 |
| 11 | 447.4 | 455.7 | +8.3 |
| 12 | 521.8 | 532.6 | +10.8 |
| 13 | 564.4 | 579.2 | +14.8 |
| 14 | 573.0 | 583.0 | +9.9 |
| 15 | 579.0 | 588.2 | +9.2 |
| 16 | 614.2 | 624.6 | +10.4 |
| 17 | 617.8 | 630.7 | +13.0 |
| 18 | 655.8 | 661.2 | +5.4 |
| 19 | 708.1 | 713.7 | +5.6 |
| 20 | 743.6 | 763.1 | +19.5 |
| 21 | 756.9 | 774.8 | +17.9 |
| 22 | 768.0 | 782.5 | +14.5 |
| 23 | 808.2 | 829.3 | +21.1 |
| 24 | 847.5 | 854.8 | +7.3 |
| 25 | 869.0 | 875.8 | +6.8 |
| 26 | 871.3 | 889.9 | +18.6 |
| 27 | 916.4 | 925.0 | +8.6 |
| 28 | 919.4 | 950.0 | +30.6 |
| 29 | 938.8 | 969.3 | +30.5 |
| 30 | 970.0 | 1003.8 | +33.8 |
| 31 | 978.7 | 1010.3 | +31.6 |
| 32 | 1042.7 | 1052.3 | +9.6 |
| 33 | 1086.6 | 1096.0 | +9.3 |
| 34 | 1103.1 | 1112.7 | +9.6 |
| 35 | 1145.2 | 1151.3 | +6.1 |
| 36 | 1188.4 | 1184.2 | -4.2 |
| 37 | 1203.2 | 1198.9 | -4.3 |
| 38 | 1230.2 | 1242.8 | +12.6 |
| 39 | 1252.1 | 1267.8 | +15.7 |
| 40 | 1273.4 | 1277.9 | +4.4 |
| 41 | 1300.0 | 1308.7 | +8.7 |
| 42 | 1344.1 | 1341.7 | -2.4 |
| 43 | 1376.9 | 1346.8 | -30.1 |
| 44 | 1400.6 | 1383.2 | -17.4 |
| 45 | 1459.1 | 1476.8 | +17.7 |
| 46 | 1496.9 | 1509.8 | +12.9 |
| 47 | 1520.9 | 1537.9 | +17.0 |
| 48 | 1535.9 | 1555.6 | +19.7 |
| 49 | 1635.6 | 1669.9 | +34.3 |
| 50 | 1649.3 | 1682.5 | +33.3 |
| 51 | 1653.4 | 1690.7 | +37.4 |
| 52 | 1681.2 | 1725.2 | +44.0 |
| 53 | 2353.5 | 2392.4 | +39.0 |
| 54 | 3192.8 | 3235.3 | +42.5 |
| 55 | 3197.6 | 3239.7 | +42.1 |
| 56 | 3201.9 | 3244.4 | +42.6 |
| 57 | 3212.9 | 3254.9 | +42.0 |
| 58 | 3215.6 | 3258.1 | +42.4 |
| 59 | 3228.7 | 3270.1 | +41.4 |
| 60 | 3231.1 | 3272.8 | +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, 2026-10-12 07:30:53 → 2026-10-12 09:35:10, 7456 s, peak 4.41 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest