naphthalene+NH2+OCH3 C11H11NO
B_4a12c8c34c · SMILES COc1ccc2cccc(N)c2c1 · InChIKey PYPBAWHTDYSLKJ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | 64.8 | 75.7 | +10.9 |
| 2 | 109.1 | 121.5 | +12.3 |
| 3 | 172.0 | 185.0 | +13.0 |
| 4 | 190.0 | 198.8 | +8.8 |
| 5 | 213.7 | 221.4 | +7.7 |
| 6 | 256.2 | 255.9 | -0.3 |
| 7 | 286.4 | 293.8 | +7.4 |
| 8 | 323.8 | 332.6 | +8.8 |
| 9 | 342.6 | 350.1 | +7.5 |
| 10 | 386.0 | 390.3 | +4.3 |
| 11 | 435.1 | 447.4 | +12.3 |
| 12 | 456.8 | 464.6 | +7.7 |
| 13 | 525.2 | 530.7 | +5.5 |
| 14 | 533.4 | 545.7 | +12.3 |
| 15 | 544.1 | 550.6 | +6.6 |
| 16 | 570.3 | 576.9 | +6.6 |
| 17 | 571.8 | 581.6 | +9.8 |
| 18 | 660.8 | 677.1 | +16.4 |
| 19 | 706.8 | 717.7 | +10.9 |
| 20 | 715.3 | 721.9 | +6.6 |
| 21 | 741.6 | 750.0 | +8.4 |
| 22 | 750.3 | 761.1 | +10.9 |
| 23 | 784.5 | 800.0 | +15.5 |
| 24 | 833.5 | 854.3 | +20.8 |
| 25 | 866.5 | 884.6 | +18.1 |
| 26 | 871.4 | 891.7 | +20.3 |
| 27 | 881.2 | 899.9 | +18.7 |
| 28 | 927.7 | 937.5 | +9.8 |
| 29 | 945.6 | 976.2 | +30.6 |
| 30 | 954.6 | 986.3 | +31.6 |
| 31 | 1050.7 | 1062.5 | +11.7 |
| 32 | 1086.0 | 1102.8 | +16.8 |
| 33 | 1117.5 | 1129.9 | +12.4 |
| 34 | 1155.8 | 1147.4 | -8.4 |
| 35 | 1184.2 | 1185.2 | +1.1 |
| 36 | 1188.7 | 1186.3 | -2.4 |
| 37 | 1196.4 | 1201.3 | +4.9 |
| 38 | 1216.6 | 1217.8 | +1.2 |
| 39 | 1255.1 | 1253.5 | -1.7 |
| 40 | 1269.5 | 1279.0 | +9.5 |
| 41 | 1313.9 | 1321.2 | +7.3 |
| 42 | 1322.9 | 1329.3 | +6.5 |
| 43 | 1390.0 | 1386.7 | -3.3 |
| 44 | 1424.3 | 1432.6 | +8.3 |
| 45 | 1435.0 | 1439.5 | +4.4 |
| 46 | 1492.8 | 1499.2 | +6.4 |
| 47 | 1497.6 | 1511.3 | +13.7 |
| 48 | 1521.4 | 1527.2 | +5.8 |
| 49 | 1522.2 | 1537.3 | +15.1 |
| 50 | 1536.1 | 1543.9 | +7.8 |
| 51 | 1571.8 | 1600.1 | +28.3 |
| 52 | 1629.6 | 1660.8 | +31.1 |
| 53 | 1657.4 | 1682.8 | +25.4 |
| 54 | 1686.1 | 1717.8 | +31.7 |
| 55 | 1698.6 | 1732.0 | +33.4 |
| 56 | 3022.7 | 3058.9 | +36.2 |
| 57 | 3080.7 | 3129.1 | +48.4 |
| 58 | 3153.5 | 3196.8 | +43.3 |
| 59 | 3168.7 | 3213.0 | +44.3 |
| 60 | 3181.3 | 3226.1 | +44.8 |
| 61 | 3184.5 | 3227.8 | +43.3 |
| 62 | 3202.1 | 3245.4 | +43.3 |
| 63 | 3217.4 | 3263.4 | +46.0 |
| 64 | 3225.2 | 3270.3 | +45.1 |
| 65 | 3533.0 | 3583.1 | +50.1 |
| 66 | 3627.0 | 3678.5 | +51.5 |
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 03:44:01 → 2026-10-06 05:00:38, 4596 s, peak 4.3 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest