naphthalene+NH2+CHO C11H9NO
B_407ebd9dfc · SMILES Nc1ccc2c(C=O)cccc2c1 · InChIKey RAPUEBKCVWWFMP-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 | 91.5 | 104.4 | +12.8 |
| 2 | 115.4 | 141.6 | +26.1 |
| 3 | 175.4 | 194.2 | +18.8 |
| 4 | 200.6 | 209.5 | +8.8 |
| 5 | 263.8 | 279.2 | +15.4 |
| 6 | 300.5 | 309.6 | +9.1 |
| 7 | 304.7 | 315.6 | +10.9 |
| 8 | 317.3 | 340.9 | +23.6 |
| 9 | 408.3 | 411.6 | +3.3 |
| 10 | 425.3 | 437.2 | +12.0 |
| 11 | 445.0 | 451.3 | +6.3 |
| 12 | 467.3 | 471.5 | +4.2 |
| 13 | 523.7 | 533.9 | +10.3 |
| 14 | 558.9 | 570.5 | +11.6 |
| 15 | 567.3 | 572.2 | +4.9 |
| 16 | 597.5 | 612.5 | +15.0 |
| 17 | 657.0 | 669.1 | +12.0 |
| 18 | 664.9 | 670.7 | +5.8 |
| 19 | 714.6 | 720.4 | +5.8 |
| 20 | 748.7 | 755.2 | +6.5 |
| 21 | 765.0 | 778.5 | +13.5 |
| 22 | 800.3 | 814.5 | +14.3 |
| 23 | 846.7 | 862.7 | +16.0 |
| 24 | 855.2 | 875.8 | +20.5 |
| 25 | 876.6 | 884.0 | +7.4 |
| 26 | 916.9 | 941.0 | +24.1 |
| 27 | 971.4 | 980.9 | +9.5 |
| 28 | 979.9 | 1011.9 | +32.0 |
| 29 | 992.4 | 1020.7 | +28.3 |
| 30 | 1020.8 | 1047.4 | +26.6 |
| 31 | 1074.5 | 1082.3 | +7.9 |
| 32 | 1109.8 | 1117.9 | +8.2 |
| 33 | 1126.7 | 1134.4 | +7.6 |
| 34 | 1193.5 | 1194.3 | +0.8 |
| 35 | 1204.1 | 1209.1 | +5.0 |
| 36 | 1224.3 | 1215.4 | -8.9 |
| 37 | 1247.4 | 1257.4 | +9.9 |
| 38 | 1296.1 | 1297.5 | +1.4 |
| 39 | 1331.2 | 1331.9 | +0.7 |
| 40 | 1405.3 | 1400.2 | -5.1 |
| 41 | 1412.2 | 1418.9 | +6.7 |
| 42 | 1429.1 | 1436.8 | +7.7 |
| 43 | 1465.8 | 1473.5 | +7.8 |
| 44 | 1494.6 | 1510.3 | +15.7 |
| 45 | 1518.4 | 1535.2 | +16.8 |
| 46 | 1567.8 | 1599.3 | +31.4 |
| 47 | 1625.3 | 1659.8 | +34.5 |
| 48 | 1652.3 | 1679.3 | +26.9 |
| 49 | 1678.7 | 1705.6 | +26.9 |
| 50 | 1698.2 | 1728.7 | +30.5 |
| 51 | 1783.9 | 1817.6 | +33.7 |
| 52 | 2898.7 | 2951.0 | +52.2 |
| 53 | 3170.3 | 3215.1 | +44.9 |
| 54 | 3177.2 | 3221.1 | +44.0 |
| 55 | 3178.0 | 3221.5 | +43.5 |
| 56 | 3183.4 | 3227.3 | +43.9 |
| 57 | 3206.8 | 3249.6 | +42.8 |
| 58 | 3258.1 | 3302.4 | +44.3 |
| 59 | 3553.8 | 3601.7 | +47.9 |
| 60 | 3653.7 | 3703.0 | +49.3 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-06 05:07:50 → 2026-10-06 06:13:17, 3926 s, peak 4.01 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest