phenanthrene+CF3+ C15H9F3
P3c_238c9ced38 · SMILES FC(F)(F)c1cccc2c1ccc1ccccc12 · InChIKey IGWLTFCZFBTWGX-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
75 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 | 43.7 | 60.7 | +17.0 |
| 2 | 62.4 | 80.0 | +17.6 |
| 3 | 93.5 | 102.6 | +9.1 |
| 4 | 133.5 | 141.6 | +8.0 |
| 5 | 143.4 | 146.1 | +2.7 |
| 6 | 213.1 | 221.1 | +8.0 |
| 7 | 232.1 | 239.3 | +7.3 |
| 8 | 247.8 | 251.7 | +3.9 |
| 9 | 300.2 | 301.2 | +1.0 |
| 10 | 327.6 | 331.8 | +4.2 |
| 11 | 349.9 | 355.6 | +5.7 |
| 12 | 388.5 | 394.0 | +5.5 |
| 13 | 429.8 | 429.9 | +0.1 |
| 14 | 460.1 | 462.2 | +2.1 |
| 15 | 475.6 | 475.9 | +0.3 |
| 16 | 477.5 | 484.7 | +7.2 |
| 17 | 496.8 | 500.8 | +4.0 |
| 18 | 506.1 | 507.8 | +1.8 |
| 19 | 531.9 | 539.7 | +7.8 |
| 20 | 562.2 | 564.9 | +2.6 |
| 21 | 590.0 | 592.9 | +2.9 |
| 22 | 625.1 | 631.1 | +6.0 |
| 23 | 644.8 | 653.5 | +8.7 |
| 24 | 712.3 | 715.8 | +3.5 |
| 25 | 726.5 | 729.7 | +3.2 |
| 26 | 728.4 | 737.5 | +9.1 |
| 27 | 768.4 | 767.6 | -0.8 |
| 28 | 776.4 | 782.2 | +5.9 |
| 29 | 825.5 | 832.0 | +6.5 |
| 30 | 829.5 | 838.5 | +9.0 |
| 31 | 852.7 | 858.6 | +5.9 |
| 32 | 857.1 | 866.0 | +8.9 |
| 33 | 884.0 | 882.1 | -1.9 |
| 34 | 902.1 | 913.2 | +11.1 |
| 35 | 946.9 | 962.4 | +15.6 |
| 36 | 974.1 | 992.6 | +18.5 |
| 37 | 991.5 | 1011.9 | +20.4 |
| 38 | 1012.5 | 1029.5 | +17.0 |
| 39 | 1019.3 | 1038.6 | +19.3 |
| 40 | 1028.3 | 1044.5 | +16.2 |
| 41 | 1070.3 | 1077.8 | +7.4 |
| 42 | 1099.7 | 1104.6 | +4.9 |
| 43 | 1125.4 | 1133.9 | +8.6 |
| 44 | 1172.5 | 1152.4 | -20.0 |
| 45 | 1178.4 | 1180.4 | +2.0 |
| 46 | 1189.6 | 1192.5 | +3.0 |
| 47 | 1194.4 | 1219.7 | +25.3 |
| 48 | 1225.4 | 1224.8 | -0.6 |
| 49 | 1236.8 | 1239.8 | +3.0 |
| 50 | 1263.3 | 1261.9 | -1.4 |
| 51 | 1297.6 | 1296.6 | -1.0 |
| 52 | 1312.5 | 1312.1 | -0.4 |
| 53 | 1315.5 | 1326.3 | +10.8 |
| 54 | 1331.8 | 1335.8 | +4.0 |
| 55 | 1370.6 | 1375.6 | +5.0 |
| 56 | 1403.3 | 1399.2 | -4.1 |
| 57 | 1437.0 | 1440.1 | +3.1 |
| 58 | 1465.2 | 1473.8 | +8.5 |
| 59 | 1478.2 | 1495.3 | +17.2 |
| 60 | 1488.7 | 1505.8 | +17.2 |
| 61 | 1551.4 | 1559.0 | +7.7 |
| 62 | 1560.2 | 1582.0 | +21.8 |
| 63 | 1576.0 | 1598.8 | +22.8 |
| 64 | 1602.5 | 1612.7 | +10.2 |
| 65 | 1616.8 | 1639.3 | +22.5 |
| 66 | 1648.5 | 1688.6 | +40.2 |
| 67 | 3211.6 | 3252.1 | +40.5 |
| 68 | 3214.6 | 3254.9 | +40.2 |
| 69 | 3219.2 | 3259.2 | +40.0 |
| 70 | 3222.6 | 3262.2 | +39.6 |
| 71 | 3232.8 | 3274.4 | +41.6 |
| 72 | 3238.3 | 3278.2 | +39.8 |
| 73 | 3247.1 | 3290.1 | +43.1 |
| 74 | 3252.1 | 3292.2 | +40.1 |
| 75 | 3263.9 | 3305.1 | +41.2 |
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 08:23:42 → 2026-10-11 12:56:20, 16358 s, peak 6.76 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest