anthracene+F+ C14H9F
P3c_25fed68b27 · SMILES Fc1ccc2cc3ccccc3cc2c1 · InChIKey PTDCKZPDRHRAEF-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 | 67.6 | 80.6 | +13.0 |
| 2 | 113.7 | 127.3 | +13.6 |
| 3 | 183.2 | 190.2 | +7.0 |
| 4 | 198.6 | 205.1 | +6.5 |
| 5 | 254.2 | 265.2 | +11.0 |
| 6 | 327.9 | 329.0 | +1.2 |
| 7 | 330.9 | 337.2 | +6.3 |
| 8 | 372.8 | 375.5 | +2.7 |
| 9 | 404.3 | 413.5 | +9.2 |
| 10 | 446.3 | 441.2 | -5.2 |
| 11 | 456.3 | 460.8 | +4.5 |
| 12 | 464.6 | 469.9 | +5.3 |
| 13 | 494.9 | 494.4 | -0.6 |
| 14 | 522.1 | 532.1 | +9.9 |
| 15 | 581.7 | 584.4 | +2.7 |
| 16 | 607.8 | 622.8 | +15.0 |
| 17 | 623.7 | 625.5 | +1.8 |
| 18 | 661.5 | 664.3 | +2.9 |
| 19 | 721.4 | 728.8 | +7.4 |
| 20 | 752.6 | 755.3 | +2.7 |
| 21 | 767.5 | 774.1 | +6.6 |
| 22 | 771.8 | 779.5 | +7.7 |
| 23 | 795.6 | 802.0 | +6.4 |
| 24 | 843.0 | 857.8 | +14.8 |
| 25 | 857.5 | 863.8 | +6.3 |
| 26 | 870.5 | 881.3 | +10.8 |
| 27 | 892.0 | 903.5 | +11.5 |
| 28 | 919.7 | 925.3 | +5.6 |
| 29 | 931.0 | 944.6 | +13.6 |
| 30 | 945.4 | 957.7 | +12.4 |
| 31 | 986.0 | 1003.5 | +17.5 |
| 32 | 993.0 | 1010.2 | +17.1 |
| 33 | 995.3 | 1016.1 | +20.8 |
| 34 | 1024.8 | 1052.8 | +28.1 |
| 35 | 1059.6 | 1070.8 | +11.2 |
| 36 | 1132.6 | 1141.6 | +9.1 |
| 37 | 1161.7 | 1167.1 | +5.4 |
| 38 | 1201.7 | 1191.8 | -9.9 |
| 39 | 1207.8 | 1205.8 | -2.1 |
| 40 | 1220.8 | 1215.5 | -5.3 |
| 41 | 1255.5 | 1259.6 | +4.0 |
| 42 | 1305.9 | 1310.7 | +4.7 |
| 43 | 1313.0 | 1317.6 | +4.6 |
| 44 | 1314.3 | 1325.9 | +11.7 |
| 45 | 1340.4 | 1344.6 | +4.1 |
| 46 | 1394.5 | 1368.4 | -26.1 |
| 47 | 1407.3 | 1412.3 | +5.0 |
| 48 | 1431.0 | 1429.5 | -1.4 |
| 49 | 1450.4 | 1438.5 | -11.9 |
| 50 | 1485.3 | 1499.0 | +13.7 |
| 51 | 1507.7 | 1517.0 | +9.3 |
| 52 | 1551.4 | 1543.9 | -7.4 |
| 53 | 1566.5 | 1571.9 | +5.3 |
| 54 | 1581.5 | 1604.9 | +23.4 |
| 55 | 1601.6 | 1628.0 | +26.4 |
| 56 | 1611.2 | 1645.8 | +34.7 |
| 57 | 1637.0 | 1662.7 | +25.7 |
| 58 | 3200.6 | 3242.7 | +42.1 |
| 59 | 3203.5 | 3245.8 | +42.3 |
| 60 | 3209.3 | 3249.2 | +40.0 |
| 61 | 3212.1 | 3252.3 | +40.2 |
| 62 | 3215.7 | 3255.7 | +40.1 |
| 63 | 3224.6 | 3264.4 | +39.8 |
| 64 | 3230.0 | 3269.5 | +39.5 |
| 65 | 3234.9 | 3274.6 | +39.7 |
| 66 | 3241.8 | 3281.1 | +39.3 |
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, 2026-10-11 18:45:56 → 2026-10-11 21:34:35, 10118 s, peak 5.01 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest