naphthalene+NH2+CHO C11H9NO
B_b805d97ce1 · SMILES Nc1cccc2ccc(C=O)cc12 · InChIKey BETZWIKAOZRDPJ-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 | 76.0 | 93.0 | +17.1 |
| 2 | 152.9 | 165.1 | +12.2 |
| 3 | 156.5 | 170.7 | +14.2 |
| 4 | 168.4 | 182.5 | +14.0 |
| 5 | 227.1 | 234.9 | +7.8 |
| 6 | 289.5 | 298.7 | +9.1 |
| 7 | 312.4 | 318.6 | +6.2 |
| 8 | 338.9 | 360.0 | +21.2 |
| 9 | 398.8 | 406.6 | +7.8 |
| 10 | 435.7 | 446.3 | +10.6 |
| 11 | 479.2 | 486.8 | +7.6 |
| 12 | 503.2 | 513.7 | +10.5 |
| 13 | 521.8 | 527.3 | +5.5 |
| 14 | 535.0 | 540.1 | +5.1 |
| 15 | 566.3 | 577.5 | +11.2 |
| 16 | 605.8 | 617.7 | +11.9 |
| 17 | 621.9 | 626.5 | +4.6 |
| 18 | 673.6 | 686.2 | +12.6 |
| 19 | 729.1 | 736.1 | +7.0 |
| 20 | 755.3 | 761.7 | +6.4 |
| 21 | 760.3 | 771.8 | +11.5 |
| 22 | 796.8 | 813.3 | +16.4 |
| 23 | 843.6 | 858.1 | +14.5 |
| 24 | 872.0 | 893.0 | +20.9 |
| 25 | 888.7 | 897.3 | +8.7 |
| 26 | 924.4 | 942.2 | +17.7 |
| 27 | 964.3 | 979.1 | +14.9 |
| 28 | 967.7 | 996.3 | +28.7 |
| 29 | 973.7 | 1006.3 | +32.6 |
| 30 | 1032.1 | 1049.8 | +17.7 |
| 31 | 1049.8 | 1062.2 | +12.4 |
| 32 | 1113.6 | 1122.0 | +8.5 |
| 33 | 1151.4 | 1146.0 | -5.4 |
| 34 | 1181.7 | 1176.4 | -5.3 |
| 35 | 1191.3 | 1198.8 | +7.5 |
| 36 | 1226.2 | 1239.5 | +13.3 |
| 37 | 1260.0 | 1253.0 | -7.0 |
| 38 | 1292.5 | 1295.0 | +2.5 |
| 39 | 1335.4 | 1336.8 | +1.4 |
| 40 | 1389.0 | 1393.6 | +4.6 |
| 41 | 1412.1 | 1411.1 | -1.0 |
| 42 | 1433.3 | 1433.8 | +0.5 |
| 43 | 1448.7 | 1454.7 | +6.0 |
| 44 | 1495.3 | 1508.9 | +13.6 |
| 45 | 1514.6 | 1533.7 | +19.1 |
| 46 | 1568.6 | 1596.5 | +27.9 |
| 47 | 1621.3 | 1652.3 | +31.0 |
| 48 | 1651.0 | 1679.6 | +28.6 |
| 49 | 1671.5 | 1714.1 | +42.6 |
| 50 | 1700.2 | 1725.6 | +25.4 |
| 51 | 1792.4 | 1824.6 | +32.2 |
| 52 | 2906.2 | 2957.1 | +50.9 |
| 53 | 3176.0 | 3219.5 | +43.5 |
| 54 | 3176.8 | 3220.3 | +43.5 |
| 55 | 3189.8 | 3233.3 | +43.4 |
| 56 | 3195.6 | 3239.1 | +43.5 |
| 57 | 3206.4 | 3249.3 | +42.9 |
| 58 | 3210.4 | 3256.6 | +46.2 |
| 59 | 3561.1 | 3609.2 | +48.1 |
| 60 | 3657.8 | 3707.6 | +49.8 |
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, 2026-10-07 13:56:34 → 2026-10-07 15:01:49, 3913 s, peak 4.0 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest