naphthalene+NH2+OCH3 C11H11NO
B_6d47368e74 · SMILES COc1cc(N)c2ccccc2c1 · InChIKey DWDXXQHBIDECOI-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 | 62.9 | 93.3 | +30.4 |
| 2 | 120.3 | 136.5 | +16.2 |
| 3 | 165.0 | 179.1 | +14.1 |
| 4 | 202.1 | 217.5 | +15.4 |
| 5 | 207.8 | 226.6 | +18.7 |
| 6 | 262.8 | 289.7 | +26.9 |
| 7 | 276.9 | 293.5 | +16.6 |
| 8 | 307.2 | 324.3 | +17.1 |
| 9 | 331.8 | 356.1 | +24.3 |
| 10 | 366.7 | 376.1 | +9.5 |
| 11 | 438.8 | 447.4 | +8.6 |
| 12 | 449.8 | 457.3 | +7.5 |
| 13 | 523.7 | 529.0 | +5.3 |
| 14 | 533.4 | 545.5 | +12.1 |
| 15 | 545.3 | 549.6 | +4.3 |
| 16 | 599.0 | 604.2 | +5.2 |
| 17 | 606.6 | 623.4 | +16.7 |
| 18 | 644.4 | 650.8 | +6.5 |
| 19 | 649.7 | 666.5 | +16.8 |
| 20 | 696.9 | 714.6 | +17.7 |
| 21 | 754.5 | 766.4 | +11.9 |
| 22 | 764.0 | 770.9 | +6.9 |
| 23 | 779.8 | 794.7 | +14.9 |
| 24 | 821.3 | 846.8 | +25.5 |
| 25 | 835.5 | 853.4 | +17.9 |
| 26 | 872.0 | 891.2 | +19.2 |
| 27 | 889.5 | 896.9 | +7.4 |
| 28 | 941.1 | 974.0 | +33.0 |
| 29 | 980.7 | 992.6 | +11.9 |
| 30 | 981.8 | 1013.2 | +31.3 |
| 31 | 1057.4 | 1065.6 | +8.2 |
| 32 | 1076.5 | 1090.7 | +14.2 |
| 33 | 1106.1 | 1117.1 | +11.0 |
| 34 | 1154.5 | 1146.6 | -7.9 |
| 35 | 1180.1 | 1177.3 | -2.7 |
| 36 | 1183.2 | 1193.1 | +9.9 |
| 37 | 1198.0 | 1202.8 | +4.8 |
| 38 | 1206.6 | 1212.1 | +5.5 |
| 39 | 1227.2 | 1230.2 | +3.0 |
| 40 | 1274.1 | 1281.0 | +6.9 |
| 41 | 1286.4 | 1287.4 | +1.1 |
| 42 | 1350.1 | 1342.0 | -8.1 |
| 43 | 1403.8 | 1402.1 | -1.7 |
| 44 | 1416.4 | 1424.0 | +7.6 |
| 45 | 1448.0 | 1458.7 | +10.7 |
| 46 | 1488.2 | 1500.0 | +11.8 |
| 47 | 1502.7 | 1514.6 | +11.9 |
| 48 | 1521.7 | 1534.3 | +12.6 |
| 49 | 1522.3 | 1536.2 | +13.9 |
| 50 | 1536.3 | 1547.8 | +11.5 |
| 51 | 1569.8 | 1598.7 | +28.9 |
| 52 | 1630.4 | 1661.9 | +31.5 |
| 53 | 1659.2 | 1684.0 | +24.9 |
| 54 | 1683.4 | 1716.5 | +33.0 |
| 55 | 1699.2 | 1729.1 | +30.0 |
| 56 | 3021.2 | 3057.8 | +36.6 |
| 57 | 3079.2 | 3128.1 | +48.8 |
| 58 | 3152.2 | 3195.7 | +43.4 |
| 59 | 3177.1 | 3220.9 | +43.9 |
| 60 | 3185.6 | 3230.3 | +44.8 |
| 61 | 3195.9 | 3240.4 | +44.5 |
| 62 | 3206.7 | 3251.7 | +45.0 |
| 63 | 3208.1 | 3252.9 | +44.8 |
| 64 | 3212.0 | 3255.6 | +43.6 |
| 65 | 3543.8 | 3593.4 | +49.7 |
| 66 | 3637.9 | 3689.2 | +51.3 |
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 19:10:39 → 2026-10-06 20:27:49, 4630 s, peak 4.31 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest