naphthalene+CONH2 C11H9NO
B_8e68ad97ce · SMILES NC(=O)c1cccc2ccccc12 · InChIKey RMHJJUOPOWPRBP-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 | 65.6 | 96.1 | +30.5 |
| 2 | 96.1 | 106.2 | +10.0 |
| 3 | 182.3 | 197.2 | +14.9 |
| 4 | 194.2 | 204.4 | +10.2 |
| 5 | 207.3 | 213.8 | +6.5 |
| 6 | 341.1 | 346.9 | +5.9 |
| 7 | 364.9 | 371.4 | +6.4 |
| 8 | 398.4 | 407.4 | +9.0 |
| 9 | 406.4 | 442.4 | +35.9 |
| 10 | 460.8 | 467.2 | +6.4 |
| 11 | 485.5 | 497.5 | +12.0 |
| 12 | 506.7 | 513.2 | +6.5 |
| 13 | 532.9 | 538.2 | +5.3 |
| 14 | 577.1 | 590.4 | +13.3 |
| 15 | 583.3 | 595.6 | +12.4 |
| 16 | 617.3 | 628.1 | +10.8 |
| 17 | 655.0 | 667.5 | +12.5 |
| 18 | 704.5 | 713.5 | +9.0 |
| 19 | 749.9 | 754.9 | +5.0 |
| 20 | 768.1 | 782.4 | +14.2 |
| 21 | 803.5 | 812.4 | +8.9 |
| 22 | 808.2 | 816.1 | +7.9 |
| 23 | 829.6 | 841.3 | +11.7 |
| 24 | 861.3 | 870.9 | +9.6 |
| 25 | 889.8 | 903.0 | +13.2 |
| 26 | 940.2 | 961.6 | +21.4 |
| 27 | 965.0 | 990.7 | +25.7 |
| 28 | 983.3 | 1011.7 | +28.4 |
| 29 | 1000.3 | 1023.8 | +23.5 |
| 30 | 1014.2 | 1026.5 | +12.3 |
| 31 | 1058.8 | 1067.0 | +8.2 |
| 32 | 1101.0 | 1110.5 | +9.5 |
| 33 | 1111.1 | 1122.7 | +11.6 |
| 34 | 1175.0 | 1171.0 | -4.0 |
| 35 | 1186.4 | 1182.5 | -3.9 |
| 36 | 1198.2 | 1201.5 | +3.4 |
| 37 | 1238.3 | 1241.1 | +2.8 |
| 38 | 1250.4 | 1251.6 | +1.2 |
| 39 | 1296.1 | 1303.6 | +7.5 |
| 40 | 1357.0 | 1371.9 | +14.9 |
| 41 | 1389.5 | 1380.8 | -8.7 |
| 42 | 1407.2 | 1414.9 | +7.7 |
| 43 | 1438.7 | 1450.8 | +12.1 |
| 44 | 1486.8 | 1497.4 | +10.6 |
| 45 | 1507.5 | 1524.3 | +16.8 |
| 46 | 1563.5 | 1592.1 | +28.6 |
| 47 | 1630.0 | 1656.9 | +27.0 |
| 48 | 1638.3 | 1665.3 | +27.0 |
| 49 | 1651.2 | 1676.3 | +25.1 |
| 50 | 1678.8 | 1721.8 | +43.0 |
| 51 | 1777.1 | 1810.0 | +32.9 |
| 52 | 3178.1 | 3222.0 | +43.9 |
| 53 | 3181.8 | 3225.0 | +43.2 |
| 54 | 3191.1 | 3234.1 | +43.0 |
| 55 | 3196.7 | 3240.7 | +43.9 |
| 56 | 3206.2 | 3249.0 | +42.8 |
| 57 | 3210.8 | 3254.5 | +43.6 |
| 58 | 3255.0 | 3299.3 | +44.3 |
| 59 | 3576.6 | 3625.3 | +48.8 |
| 60 | 3699.8 | 3748.9 | +49.0 |
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 23:09:29 → 2026-10-07 00:15:19, 3949 s, peak 4.05 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest