naphthalene+CH3+NH2 C11H11N
B_26455e55e3 · SMILES Cc1cc2ccccc2cc1N · InChIKey BJICIOTXNBTOAJ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 116.3 | 127.1 | +10.7 |
| 2 | 122.0 | 136.9 | +14.9 |
| 3 | 200.1 | 212.8 | +12.7 |
| 4 | 262.4 | 272.2 | +9.7 |
| 5 | 267.5 | 275.4 | +7.9 |
| 6 | 299.5 | 313.9 | +14.4 |
| 7 | 318.4 | 326.3 | +7.9 |
| 8 | 341.0 | 364.6 | +23.6 |
| 9 | 419.9 | 424.1 | +4.2 |
| 10 | 427.8 | 439.6 | +11.8 |
| 11 | 450.9 | 453.8 | +3.0 |
| 12 | 489.6 | 494.4 | +4.8 |
| 13 | 545.6 | 551.6 | +5.9 |
| 14 | 554.5 | 567.1 | +12.6 |
| 15 | 632.2 | 639.9 | +7.7 |
| 16 | 642.6 | 653.0 | +10.4 |
| 17 | 675.8 | 684.0 | +8.1 |
| 18 | 708.3 | 722.4 | +14.1 |
| 19 | 759.8 | 767.5 | +7.8 |
| 20 | 762.5 | 772.8 | +10.3 |
| 21 | 769.6 | 783.0 | +13.4 |
| 22 | 840.8 | 850.8 | +10.0 |
| 23 | 845.0 | 861.8 | +16.8 |
| 24 | 871.7 | 890.9 | +19.2 |
| 25 | 901.8 | 919.3 | +17.5 |
| 26 | 924.0 | 931.0 | +7.0 |
| 27 | 947.1 | 980.3 | +33.2 |
| 28 | 980.2 | 1010.8 | +30.6 |
| 29 | 1033.1 | 1038.2 | +5.2 |
| 30 | 1051.3 | 1059.7 | +8.4 |
| 31 | 1074.1 | 1084.3 | +10.2 |
| 32 | 1122.1 | 1130.7 | +8.6 |
| 33 | 1142.3 | 1148.1 | +5.8 |
| 34 | 1188.8 | 1175.7 | -13.1 |
| 35 | 1195.3 | 1202.4 | +7.2 |
| 36 | 1225.1 | 1219.6 | -5.4 |
| 37 | 1280.2 | 1281.5 | +1.4 |
| 38 | 1300.4 | 1307.9 | +7.5 |
| 39 | 1319.6 | 1321.1 | +1.5 |
| 40 | 1387.7 | 1395.6 | +7.9 |
| 41 | 1414.1 | 1409.7 | -4.5 |
| 42 | 1433.2 | 1435.8 | +2.6 |
| 43 | 1442.8 | 1453.8 | +11.0 |
| 44 | 1497.9 | 1513.6 | +15.7 |
| 45 | 1513.1 | 1519.8 | +6.7 |
| 46 | 1523.7 | 1540.0 | +16.3 |
| 47 | 1530.8 | 1540.6 | +9.8 |
| 48 | 1563.9 | 1592.3 | +28.4 |
| 49 | 1626.4 | 1657.2 | +30.8 |
| 50 | 1664.2 | 1689.5 | +25.3 |
| 51 | 1685.5 | 1711.9 | +26.4 |
| 52 | 1703.3 | 1741.1 | +37.8 |
| 53 | 3017.9 | 3057.6 | +39.7 |
| 54 | 3073.3 | 3123.9 | +50.6 |
| 55 | 3130.3 | 3177.2 | +46.9 |
| 56 | 3162.6 | 3207.8 | +45.2 |
| 57 | 3169.2 | 3214.3 | +45.1 |
| 58 | 3172.3 | 3216.0 | +43.7 |
| 59 | 3177.0 | 3220.6 | +43.7 |
| 60 | 3190.8 | 3234.3 | +43.5 |
| 61 | 3204.8 | 3247.8 | +43.1 |
| 62 | 3545.7 | 3594.5 | +48.8 |
| 63 | 3643.5 | 3693.8 | +50.4 |
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, 2026-10-05 22:25:43 → 2026-10-05 23:28:27, 3763 s, peak 3.82 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest