naphthalene+NH2+CHO C11H9NO
B_dd57f80d82 · SMILES Nc1cc(C=O)c2ccccc2c1 · InChIKey CMHSDQBWRWUFAS-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 | 88.4 | 100.8 | +12.4 |
| 2 | 108.4 | 129.1 | +20.7 |
| 3 | 160.1 | 160.6 | +0.4 |
| 4 | 205.2 | 213.9 | +8.7 |
| 5 | 207.1 | 218.4 | +11.3 |
| 6 | 272.4 | 279.8 | +7.4 |
| 7 | 301.4 | 311.4 | +10.0 |
| 8 | 311.9 | 338.4 | +26.5 |
| 9 | 397.3 | 401.8 | +4.4 |
| 10 | 436.7 | 443.1 | +6.3 |
| 11 | 438.4 | 444.6 | +6.3 |
| 12 | 484.5 | 489.2 | +4.6 |
| 13 | 513.5 | 524.2 | +10.8 |
| 14 | 550.1 | 557.8 | +7.7 |
| 15 | 556.4 | 569.7 | +13.2 |
| 16 | 599.4 | 615.5 | +16.0 |
| 17 | 648.5 | 657.4 | +8.8 |
| 18 | 655.6 | 665.0 | +9.4 |
| 19 | 693.0 | 700.4 | +7.3 |
| 20 | 759.9 | 770.0 | +10.1 |
| 21 | 779.0 | 793.8 | +14.9 |
| 22 | 804.3 | 811.1 | +6.9 |
| 23 | 854.5 | 872.9 | +18.4 |
| 24 | 884.3 | 897.8 | +13.5 |
| 25 | 889.9 | 905.8 | +16.0 |
| 26 | 917.0 | 937.4 | +20.4 |
| 27 | 946.2 | 978.1 | +31.9 |
| 28 | 985.5 | 1016.0 | +30.5 |
| 29 | 1015.0 | 1023.2 | +8.3 |
| 30 | 1016.7 | 1030.0 | +13.4 |
| 31 | 1050.3 | 1064.8 | +14.5 |
| 32 | 1064.1 | 1073.5 | +9.4 |
| 33 | 1134.0 | 1142.2 | +8.2 |
| 34 | 1174.5 | 1180.2 | +5.7 |
| 35 | 1197.8 | 1186.3 | -11.5 |
| 36 | 1220.5 | 1221.9 | +1.4 |
| 37 | 1252.4 | 1259.0 | +6.6 |
| 38 | 1281.2 | 1277.3 | -3.9 |
| 39 | 1335.2 | 1329.1 | -6.1 |
| 40 | 1400.4 | 1406.0 | +5.5 |
| 41 | 1408.3 | 1413.2 | +4.9 |
| 42 | 1441.7 | 1444.9 | +3.2 |
| 43 | 1467.0 | 1472.2 | +5.2 |
| 44 | 1496.9 | 1512.1 | +15.2 |
| 45 | 1509.5 | 1527.8 | +18.3 |
| 46 | 1568.5 | 1596.4 | +27.9 |
| 47 | 1623.5 | 1659.3 | +35.8 |
| 48 | 1660.9 | 1685.6 | +24.6 |
| 49 | 1679.4 | 1712.6 | +33.2 |
| 50 | 1695.0 | 1725.3 | +30.2 |
| 51 | 1781.8 | 1814.8 | +33.0 |
| 52 | 2971.4 | 3024.4 | +53.0 |
| 53 | 3170.9 | 3215.7 | +44.8 |
| 54 | 3179.3 | 3222.8 | +43.6 |
| 55 | 3191.7 | 3234.8 | +43.1 |
| 56 | 3199.2 | 3243.9 | +44.7 |
| 57 | 3205.4 | 3248.6 | +43.2 |
| 58 | 3220.9 | 3265.4 | +44.5 |
| 59 | 3556.2 | 3603.6 | +47.4 |
| 60 | 3656.2 | 3705.1 | +48.9 |
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 19:50:06 → 2026-10-07 20:54:47, 3881 s, peak 4.01 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest