naphthalene+CH3+NH2 C11H11N
B_ac5798691f · SMILES Cc1ccc(N)c2ccccc12 · InChIKey MQFYUZCANYLWEI-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 | 125.1 | 137.7 | +12.6 |
| 2 | 134.6 | 139.2 | +4.6 |
| 3 | 189.8 | 184.1 | -5.6 |
| 4 | 195.2 | 203.2 | +7.9 |
| 5 | 265.9 | 269.9 | +4.0 |
| 6 | 302.5 | 311.9 | +9.4 |
| 7 | 330.9 | 345.5 | +14.6 |
| 8 | 352.7 | 365.1 | +12.4 |
| 9 | 429.4 | 439.0 | +9.6 |
| 10 | 457.5 | 463.0 | +5.5 |
| 11 | 478.4 | 488.0 | +9.6 |
| 12 | 490.7 | 493.8 | +3.1 |
| 13 | 526.0 | 532.3 | +6.3 |
| 14 | 552.6 | 557.6 | +5.1 |
| 15 | 598.7 | 606.2 | +7.5 |
| 16 | 636.8 | 652.4 | +15.6 |
| 17 | 703.4 | 714.9 | +11.6 |
| 18 | 712.6 | 720.4 | +7.9 |
| 19 | 765.9 | 773.9 | +7.9 |
| 20 | 776.7 | 786.0 | +9.3 |
| 21 | 790.6 | 802.8 | +12.1 |
| 22 | 810.2 | 815.9 | +5.6 |
| 23 | 832.2 | 851.6 | +19.5 |
| 24 | 876.2 | 892.0 | +15.8 |
| 25 | 923.0 | 949.8 | +26.8 |
| 26 | 949.0 | 979.0 | +30.0 |
| 27 | 984.0 | 993.6 | +9.6 |
| 28 | 985.3 | 1012.3 | +27.0 |
| 29 | 1057.2 | 1060.9 | +3.7 |
| 30 | 1071.2 | 1080.8 | +9.6 |
| 31 | 1077.6 | 1082.7 | +5.1 |
| 32 | 1089.4 | 1095.7 | +6.3 |
| 33 | 1155.6 | 1152.8 | -2.8 |
| 34 | 1191.7 | 1189.5 | -2.2 |
| 35 | 1194.6 | 1198.8 | +4.2 |
| 36 | 1203.0 | 1210.2 | +7.2 |
| 37 | 1269.6 | 1262.6 | -7.0 |
| 38 | 1291.7 | 1296.8 | +5.1 |
| 39 | 1322.6 | 1325.9 | +3.3 |
| 40 | 1392.6 | 1394.4 | +1.9 |
| 41 | 1416.0 | 1419.9 | +4.0 |
| 42 | 1442.7 | 1448.7 | +6.0 |
| 43 | 1445.8 | 1459.3 | +13.5 |
| 44 | 1486.3 | 1492.8 | +6.4 |
| 45 | 1511.4 | 1518.2 | +6.8 |
| 46 | 1514.8 | 1533.4 | +18.6 |
| 47 | 1533.3 | 1539.1 | +5.8 |
| 48 | 1572.1 | 1600.8 | +28.6 |
| 49 | 1643.0 | 1671.5 | +28.5 |
| 50 | 1656.7 | 1685.8 | +29.1 |
| 51 | 1676.2 | 1715.5 | +39.3 |
| 52 | 1698.6 | 1724.1 | +25.5 |
| 53 | 3032.1 | 3069.3 | +37.2 |
| 54 | 3078.9 | 3131.2 | +52.3 |
| 55 | 3120.6 | 3168.5 | +48.0 |
| 56 | 3166.7 | 3211.2 | +44.5 |
| 57 | 3181.7 | 3225.4 | +43.7 |
| 58 | 3185.0 | 3229.3 | +44.3 |
| 59 | 3194.0 | 3238.3 | +44.4 |
| 60 | 3207.1 | 3252.1 | +45.0 |
| 61 | 3215.0 | 3259.0 | +44.0 |
| 62 | 3531.8 | 3582.0 | +50.2 |
| 63 | 3625.0 | 3676.8 | +51.7 |
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 08:40:16 → 2026-10-07 09:44:14, 3838 s, peak 3.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest