naphthalene+NH2+CHO C11H9NO
B_7ee6ad5290 · SMILES Nc1ccc2cccc(C=O)c2c1 · InChIKey WBVUCPMCDJTACP-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 | 84.7 | 100.0 | +15.3 |
| 2 | 145.7 | 160.1 | +14.4 |
| 3 | 160.0 | 175.2 | +15.2 |
| 4 | 193.1 | 200.9 | +7.8 |
| 5 | 251.3 | 264.2 | +12.9 |
| 6 | 308.2 | 315.5 | +7.3 |
| 7 | 326.8 | 331.9 | +5.1 |
| 8 | 344.1 | 367.2 | +23.0 |
| 9 | 415.0 | 419.6 | +4.6 |
| 10 | 424.8 | 433.6 | +8.8 |
| 11 | 435.8 | 442.1 | +6.4 |
| 12 | 507.5 | 512.3 | +4.7 |
| 13 | 520.3 | 525.0 | +4.8 |
| 14 | 522.4 | 527.8 | +5.4 |
| 15 | 546.8 | 557.0 | +10.2 |
| 16 | 573.1 | 584.2 | +11.1 |
| 17 | 663.9 | 669.0 | +5.1 |
| 18 | 673.9 | 685.2 | +11.3 |
| 19 | 725.9 | 731.9 | +5.9 |
| 20 | 751.7 | 758.3 | +6.6 |
| 21 | 763.4 | 774.1 | +10.7 |
| 22 | 795.9 | 809.4 | +13.5 |
| 23 | 840.6 | 854.5 | +13.9 |
| 24 | 897.5 | 906.1 | +8.6 |
| 25 | 912.5 | 920.7 | +8.2 |
| 26 | 930.7 | 948.2 | +17.5 |
| 27 | 945.3 | 954.4 | +9.1 |
| 28 | 950.6 | 976.0 | +25.3 |
| 29 | 976.0 | 1009.5 | +33.5 |
| 30 | 1021.0 | 1044.1 | +23.1 |
| 31 | 1071.2 | 1079.8 | +8.6 |
| 32 | 1112.6 | 1122.7 | +10.1 |
| 33 | 1123.7 | 1131.6 | +7.8 |
| 34 | 1186.6 | 1180.6 | -6.0 |
| 35 | 1198.8 | 1207.2 | +8.4 |
| 36 | 1232.0 | 1247.2 | +15.1 |
| 37 | 1262.7 | 1255.7 | -7.0 |
| 38 | 1303.2 | 1311.7 | +8.5 |
| 39 | 1333.5 | 1339.8 | +6.4 |
| 40 | 1386.0 | 1375.6 | -10.4 |
| 41 | 1410.1 | 1413.6 | +3.4 |
| 42 | 1440.2 | 1445.6 | +5.5 |
| 43 | 1467.4 | 1470.1 | +2.6 |
| 44 | 1503.5 | 1516.9 | +13.4 |
| 45 | 1513.4 | 1536.3 | +22.9 |
| 46 | 1566.3 | 1594.3 | +28.0 |
| 47 | 1620.6 | 1655.5 | +34.9 |
| 48 | 1651.3 | 1677.9 | +26.6 |
| 49 | 1677.6 | 1704.0 | +26.3 |
| 50 | 1695.7 | 1724.2 | +28.5 |
| 51 | 1776.0 | 1810.1 | +34.0 |
| 52 | 2894.7 | 2946.9 | +52.2 |
| 53 | 3174.0 | 3218.3 | +44.3 |
| 54 | 3174.9 | 3218.8 | +43.9 |
| 55 | 3180.3 | 3224.1 | +43.9 |
| 56 | 3193.5 | 3237.2 | +43.6 |
| 57 | 3210.0 | 3252.9 | +42.9 |
| 58 | 3239.1 | 3285.6 | +46.5 |
| 59 | 3561.5 | 3608.6 | +47.1 |
| 60 | 3663.3 | 3711.9 | +48.6 |
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 20:51:31 → 2026-10-06 21:58:47, 4035 s, peak 4.03 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest