naphthalene+NH2+CHO C11H9NO
B_520cc9455f · SMILES Nc1ccc2ccc(C=O)cc2c1 · InChIKey KYFBAEVWQNJXIB-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 | 73.8 | 94.4 | +20.6 |
| 2 | 131.5 | 139.4 | +7.9 |
| 3 | 164.8 | 174.0 | +9.3 |
| 4 | 170.7 | 188.6 | +17.9 |
| 5 | 287.0 | 297.1 | +10.1 |
| 6 | 292.8 | 300.1 | +7.3 |
| 7 | 306.7 | 316.6 | +9.9 |
| 8 | 314.3 | 332.5 | +18.2 |
| 9 | 366.6 | 370.0 | +3.4 |
| 10 | 419.8 | 429.9 | +10.1 |
| 11 | 431.0 | 437.7 | +6.6 |
| 12 | 474.5 | 479.1 | +4.6 |
| 13 | 484.3 | 488.2 | +3.9 |
| 14 | 569.2 | 580.4 | +11.2 |
| 15 | 607.3 | 619.5 | +12.1 |
| 16 | 629.4 | 634.3 | +4.9 |
| 17 | 646.4 | 649.6 | +3.3 |
| 18 | 656.1 | 666.8 | +10.7 |
| 19 | 751.0 | 757.0 | +6.0 |
| 20 | 768.9 | 781.7 | +12.8 |
| 21 | 786.0 | 794.2 | +8.2 |
| 22 | 810.3 | 820.4 | +10.1 |
| 23 | 813.0 | 822.9 | +10.0 |
| 24 | 844.7 | 860.4 | +15.6 |
| 25 | 859.5 | 873.1 | +13.6 |
| 26 | 907.0 | 925.4 | +18.4 |
| 27 | 955.4 | 981.1 | +25.7 |
| 28 | 974.1 | 982.7 | +8.6 |
| 29 | 980.5 | 991.7 | +11.3 |
| 30 | 981.0 | 1009.4 | +28.3 |
| 31 | 1028.9 | 1046.5 | +17.5 |
| 32 | 1124.9 | 1131.6 | +6.7 |
| 33 | 1153.7 | 1158.3 | +4.6 |
| 34 | 1186.7 | 1174.8 | -11.9 |
| 35 | 1200.4 | 1202.3 | +1.8 |
| 36 | 1239.8 | 1245.5 | +5.7 |
| 37 | 1262.7 | 1267.3 | +4.6 |
| 38 | 1300.3 | 1308.1 | +7.8 |
| 39 | 1327.1 | 1326.3 | -0.9 |
| 40 | 1385.9 | 1392.9 | +7.0 |
| 41 | 1417.9 | 1419.4 | +1.5 |
| 42 | 1432.2 | 1430.0 | -2.1 |
| 43 | 1447.5 | 1450.3 | +2.9 |
| 44 | 1494.8 | 1515.1 | +20.3 |
| 45 | 1515.8 | 1533.3 | +17.5 |
| 46 | 1569.9 | 1598.3 | +28.4 |
| 47 | 1624.8 | 1654.9 | +30.1 |
| 48 | 1664.5 | 1692.0 | +27.5 |
| 49 | 1682.3 | 1712.8 | +30.4 |
| 50 | 1698.7 | 1733.9 | +35.2 |
| 51 | 1794.4 | 1829.3 | +34.9 |
| 52 | 2901.8 | 2953.3 | +51.4 |
| 53 | 3167.6 | 3212.9 | +45.3 |
| 54 | 3173.3 | 3216.9 | +43.6 |
| 55 | 3175.4 | 3219.3 | +43.8 |
| 56 | 3182.1 | 3225.7 | +43.6 |
| 57 | 3194.8 | 3238.1 | +43.3 |
| 58 | 3224.4 | 3267.4 | +43.1 |
| 59 | 3553.8 | 3601.5 | +47.7 |
| 60 | 3653.1 | 3702.3 | +49.2 |
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 08:24:13 → 2026-10-06 09:28:45, 3872 s, peak 3.98 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest