phenanthrene+ C14H10
P3c_541c53d1a5 · SMILES c1ccc2c(c1)ccc1ccccc12 · InChIKey YNPNZTXNASCQKK-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 | 81.2 | 86.3 | +5.1 |
| 2 | 103.0 | 110.5 | +7.5 |
| 3 | 216.3 | 226.7 | +10.3 |
| 4 | 235.8 | 242.3 | +6.5 |
| 5 | 244.0 | 248.7 | +4.7 |
| 6 | 383.9 | 390.0 | +6.1 |
| 7 | 408.7 | 411.9 | +3.2 |
| 8 | 415.7 | 420.0 | +4.3 |
| 9 | 438.2 | 435.9 | -2.3 |
| 10 | 478.4 | 486.4 | +8.0 |
| 11 | 490.7 | 487.9 | -2.8 |
| 12 | 493.5 | 492.6 | -0.9 |
| 13 | 549.4 | 557.8 | +8.4 |
| 14 | 553.7 | 559.3 | +5.6 |
| 15 | 598.1 | 604.0 | +5.9 |
| 16 | 705.5 | 714.5 | +9.0 |
| 17 | 714.2 | 720.6 | +6.4 |
| 18 | 722.5 | 725.5 | +3.0 |
| 19 | 774.5 | 777.0 | +2.5 |
| 20 | 775.5 | 779.0 | +3.5 |
| 21 | 779.2 | 786.6 | +7.4 |
| 22 | 843.7 | 848.9 | +5.2 |
| 23 | 856.1 | 868.0 | +11.9 |
| 24 | 879.6 | 878.0 | -1.6 |
| 25 | 898.6 | 907.8 | +9.2 |
| 26 | 906.6 | 915.5 | +8.9 |
| 27 | 972.0 | 992.8 | +20.8 |
| 28 | 985.8 | 1005.2 | +19.4 |
| 29 | 997.6 | 1006.5 | +8.9 |
| 30 | 1005.3 | 1020.4 | +15.1 |
| 31 | 1016.9 | 1042.7 | +25.8 |
| 32 | 1018.8 | 1045.2 | +26.4 |
| 33 | 1066.4 | 1071.3 | +4.9 |
| 34 | 1070.5 | 1079.3 | +8.8 |
| 35 | 1119.5 | 1128.4 | +8.9 |
| 36 | 1165.3 | 1144.1 | -21.3 |
| 37 | 1171.8 | 1169.3 | -2.5 |
| 38 | 1174.7 | 1175.2 | +0.4 |
| 39 | 1209.7 | 1205.7 | -4.0 |
| 40 | 1250.8 | 1247.5 | -3.3 |
| 41 | 1258.3 | 1252.7 | -5.6 |
| 42 | 1294.3 | 1291.0 | -3.4 |
| 43 | 1321.4 | 1319.2 | -2.2 |
| 44 | 1335.4 | 1325.7 | -9.6 |
| 45 | 1355.8 | 1352.4 | -3.4 |
| 46 | 1404.9 | 1397.7 | -7.2 |
| 47 | 1461.1 | 1472.5 | +11.4 |
| 48 | 1469.5 | 1478.3 | +8.8 |
| 49 | 1473.2 | 1491.8 | +18.6 |
| 50 | 1476.7 | 1492.2 | +15.5 |
| 51 | 1552.7 | 1558.2 | +5.5 |
| 52 | 1569.0 | 1588.9 | +19.9 |
| 53 | 1571.2 | 1597.5 | +26.3 |
| 54 | 1596.2 | 1618.4 | +22.3 |
| 55 | 1615.8 | 1620.0 | +4.1 |
| 56 | 1651.7 | 1692.9 | +41.3 |
| 57 | 3207.6 | 3248.8 | +41.2 |
| 58 | 3210.8 | 3251.0 | +40.2 |
| 59 | 3211.2 | 3251.3 | +40.2 |
| 60 | 3216.2 | 3256.7 | +40.5 |
| 61 | 3218.5 | 3258.5 | +40.0 |
| 62 | 3220.5 | 3261.2 | +40.8 |
| 63 | 3228.4 | 3269.9 | +41.5 |
| 64 | 3236.1 | 3276.1 | +40.0 |
| 65 | 3237.3 | 3276.9 | +39.5 |
| 66 | 3242.6 | 3284.7 | +42.1 |
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, 2026-10-13 10:59:20 → 2026-10-13 13:18:56, 8375 s, peak 4.76 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest