naphthalene+F+CN+ C11H6FN
P3c_18c473d7dd · SMILES N#Cc1cccc2ccc(F)cc12 · InChIKey HJYLJZNRJNAURD-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 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 | 82.8 | 98.3 | +15.5 |
| 2 | 120.0 | 141.6 | +21.6 |
| 3 | 137.8 | 152.4 | +14.6 |
| 4 | 185.2 | 200.1 | +14.9 |
| 5 | 279.7 | 290.8 | +11.1 |
| 6 | 292.1 | 305.5 | +13.5 |
| 7 | 373.1 | 373.0 | -0.1 |
| 8 | 375.7 | 392.1 | +16.3 |
| 9 | 427.2 | 434.3 | +7.1 |
| 10 | 453.0 | 460.6 | +7.7 |
| 11 | 486.8 | 487.6 | +0.9 |
| 12 | 489.8 | 497.1 | +7.3 |
| 13 | 506.6 | 506.7 | +0.1 |
| 14 | 562.9 | 574.0 | +11.1 |
| 15 | 590.9 | 602.9 | +12.0 |
| 16 | 661.4 | 673.3 | +12.0 |
| 17 | 698.5 | 698.2 | -0.2 |
| 18 | 725.3 | 726.9 | +1.6 |
| 19 | 744.9 | 750.5 | +5.6 |
| 20 | 811.1 | 820.5 | +9.4 |
| 21 | 860.3 | 868.0 | +7.6 |
| 22 | 866.2 | 874.5 | +8.3 |
| 23 | 902.9 | 912.5 | +9.5 |
| 24 | 941.3 | 943.5 | +2.3 |
| 25 | 961.4 | 984.9 | +23.5 |
| 26 | 993.5 | 1017.5 | +24.0 |
| 27 | 1021.8 | 1044.5 | +22.6 |
| 28 | 1043.1 | 1051.3 | +8.3 |
| 29 | 1091.8 | 1097.8 | +5.9 |
| 30 | 1157.2 | 1155.0 | -2.2 |
| 31 | 1207.4 | 1201.2 | -6.2 |
| 32 | 1234.8 | 1233.8 | -1.0 |
| 33 | 1267.6 | 1264.4 | -3.2 |
| 34 | 1287.4 | 1286.1 | -1.3 |
| 35 | 1336.2 | 1339.5 | +3.3 |
| 36 | 1359.3 | 1356.6 | -2.7 |
| 37 | 1395.3 | 1392.4 | -2.9 |
| 38 | 1452.8 | 1445.8 | -7.0 |
| 39 | 1460.5 | 1467.4 | +6.9 |
| 40 | 1491.5 | 1502.1 | +10.6 |
| 41 | 1540.2 | 1551.0 | +10.8 |
| 42 | 1571.3 | 1571.1 | -0.1 |
| 43 | 1599.7 | 1615.5 | +15.8 |
| 44 | 1622.0 | 1659.8 | +37.8 |
| 45 | 2305.4 | 2342.9 | +37.5 |
| 46 | 3216.5 | 3256.4 | +39.8 |
| 47 | 3220.8 | 3260.4 | +39.6 |
| 48 | 3226.0 | 3265.3 | +39.4 |
| 49 | 3231.3 | 3270.0 | +38.7 |
| 50 | 3242.7 | 3281.4 | +38.7 |
| 51 | 3246.2 | 3284.5 | +38.4 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-10 09:37:55 → 2026-10-10 11:21:29, 6213 s, peak 3.57 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest