naphthalene+F+F C10H6F2
B_01b90d2c0a · SMILES Fc1cc(F)c2ccccc2c1 · InChIKey VLVCVSDHHLWKKT-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
48 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 | 118.3 | 125.8 | +7.5 |
| 2 | 166.9 | 180.3 | +13.3 |
| 3 | 235.5 | 248.0 | +12.5 |
| 4 | 263.2 | 267.8 | +4.5 |
| 5 | 315.2 | 324.3 | +9.1 |
| 6 | 320.5 | 325.8 | +5.4 |
| 7 | 435.5 | 438.4 | +2.9 |
| 8 | 437.2 | 447.8 | +10.6 |
| 9 | 488.4 | 492.8 | +4.4 |
| 10 | 533.9 | 542.3 | +8.4 |
| 11 | 539.3 | 547.1 | +7.7 |
| 12 | 588.0 | 593.3 | +5.4 |
| 13 | 609.3 | 625.7 | +16.4 |
| 14 | 630.3 | 649.5 | +19.2 |
| 15 | 652.4 | 656.0 | +3.6 |
| 16 | 760.9 | 774.5 | +13.6 |
| 17 | 772.1 | 779.2 | +7.1 |
| 18 | 772.6 | 785.4 | +12.9 |
| 19 | 838.0 | 865.0 | +27.0 |
| 20 | 851.7 | 871.3 | +19.6 |
| 21 | 882.8 | 900.8 | +18.0 |
| 22 | 895.1 | 901.8 | +6.7 |
| 23 | 961.6 | 991.7 | +30.1 |
| 24 | 994.2 | 1016.6 | +22.4 |
| 25 | 1010.1 | 1024.8 | +14.7 |
| 26 | 1053.9 | 1064.3 | +10.3 |
| 27 | 1096.5 | 1104.7 | +8.1 |
| 28 | 1161.5 | 1166.6 | +5.1 |
| 29 | 1184.1 | 1172.6 | -11.5 |
| 30 | 1193.6 | 1195.1 | +1.5 |
| 31 | 1215.2 | 1216.6 | +1.3 |
| 32 | 1276.7 | 1274.8 | -2.0 |
| 33 | 1332.1 | 1322.4 | -9.8 |
| 34 | 1390.7 | 1394.5 | +3.9 |
| 35 | 1417.4 | 1424.5 | +7.1 |
| 36 | 1449.9 | 1455.3 | +5.4 |
| 37 | 1485.9 | 1501.7 | +15.9 |
| 38 | 1509.5 | 1528.7 | +19.2 |
| 39 | 1566.3 | 1596.8 | +30.5 |
| 40 | 1638.8 | 1671.4 | +32.6 |
| 41 | 1666.3 | 1693.8 | +27.4 |
| 42 | 1697.5 | 1742.6 | +45.0 |
| 43 | 3184.3 | 3227.4 | +43.1 |
| 44 | 3196.3 | 3239.1 | +42.8 |
| 45 | 3208.2 | 3251.0 | +42.8 |
| 46 | 3221.6 | 3263.9 | +42.2 |
| 47 | 3224.5 | 3267.6 | +43.1 |
| 48 | 3246.8 | 3288.2 | +41.4 |
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 16:59:29 → 2026-10-05 17:39:05, 2375 s, peak 3.12 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest