naphthalene+NH2+OCH3 C11H11NO
B_d434eb4a2f · SMILES COc1ccc2cc(N)ccc2c1 · InChIKey MJWDIGUUVRCTFY-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 | 57.4 | 87.4 | +30.0 |
| 2 | 100.6 | 128.1 | +27.5 |
| 3 | 181.4 | 190.9 | +9.5 |
| 4 | 189.0 | 200.4 | +11.4 |
| 5 | 213.0 | 231.8 | +18.8 |
| 6 | 265.0 | 298.1 | +33.1 |
| 7 | 280.5 | 310.6 | +30.1 |
| 8 | 305.8 | 316.9 | +11.1 |
| 9 | 341.4 | 344.7 | +3.3 |
| 10 | 388.3 | 401.9 | +13.6 |
| 11 | 412.0 | 426.7 | +14.8 |
| 12 | 444.4 | 451.7 | +7.3 |
| 13 | 480.6 | 490.4 | +9.8 |
| 14 | 520.3 | 526.3 | +6.1 |
| 15 | 540.6 | 545.6 | +5.0 |
| 16 | 570.7 | 580.4 | +9.7 |
| 17 | 598.8 | 604.9 | +6.1 |
| 18 | 643.5 | 655.1 | +11.6 |
| 19 | 679.0 | 692.4 | +13.3 |
| 20 | 704.1 | 709.0 | +4.9 |
| 21 | 755.2 | 772.3 | +17.1 |
| 22 | 771.5 | 778.9 | +7.4 |
| 23 | 806.9 | 822.5 | +15.5 |
| 24 | 818.8 | 835.3 | +16.6 |
| 25 | 848.5 | 858.0 | +9.5 |
| 26 | 860.0 | 882.1 | +22.0 |
| 27 | 882.6 | 906.0 | +23.4 |
| 28 | 942.0 | 958.0 | +16.0 |
| 29 | 949.3 | 972.8 | +23.5 |
| 30 | 950.5 | 983.8 | +33.3 |
| 31 | 982.9 | 992.4 | +9.5 |
| 32 | 1083.6 | 1101.2 | +17.6 |
| 33 | 1130.3 | 1135.8 | +5.5 |
| 34 | 1170.1 | 1167.9 | -2.3 |
| 35 | 1184.2 | 1189.1 | +5.0 |
| 36 | 1190.7 | 1195.3 | +4.5 |
| 37 | 1200.6 | 1198.4 | -2.2 |
| 38 | 1214.5 | 1220.5 | +6.1 |
| 39 | 1235.7 | 1242.9 | +7.2 |
| 40 | 1295.5 | 1301.4 | +5.9 |
| 41 | 1313.0 | 1316.8 | +3.8 |
| 42 | 1323.1 | 1330.2 | +7.1 |
| 43 | 1393.3 | 1396.0 | +2.7 |
| 44 | 1416.2 | 1413.4 | -2.8 |
| 45 | 1432.8 | 1436.6 | +3.9 |
| 46 | 1478.8 | 1497.6 | +18.8 |
| 47 | 1502.1 | 1514.2 | +12.2 |
| 48 | 1521.7 | 1537.8 | +16.1 |
| 49 | 1535.2 | 1548.6 | +13.5 |
| 50 | 1544.8 | 1562.9 | +18.1 |
| 51 | 1566.5 | 1594.7 | +28.2 |
| 52 | 1623.8 | 1655.6 | +31.7 |
| 53 | 1670.0 | 1694.8 | +24.8 |
| 54 | 1689.6 | 1715.1 | +25.5 |
| 55 | 1701.3 | 1743.9 | +42.6 |
| 56 | 3019.2 | 3055.9 | +36.7 |
| 57 | 3075.8 | 3124.6 | +48.9 |
| 58 | 3151.0 | 3194.5 | +43.5 |
| 59 | 3165.5 | 3210.7 | +45.1 |
| 60 | 3171.2 | 3215.5 | +44.4 |
| 61 | 3180.1 | 3224.4 | +44.3 |
| 62 | 3191.2 | 3235.4 | +44.2 |
| 63 | 3200.4 | 3244.2 | +43.7 |
| 64 | 3223.0 | 3267.8 | +44.8 |
| 65 | 3540.3 | 3589.2 | +48.9 |
| 66 | 3638.1 | 3688.4 | +50.2 |
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 17:30:50 → 2026-10-07 18:42:25, 4294 s, peak 4.18 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest