anthracene+OCH3+ C15H12O
P3c_0f1a2bd718 · SMILES COc1c2ccccc2cc2ccccc12 · InChIKey DVRKZTKTNYRYLF-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
78 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 | -53.4 | 4.8 | +58.2 |
| 2 | 79.2 | 91.4 | +12.2 |
| 3 | 111.7 | 120.2 | +8.5 |
| 4 | 124.6 | 122.2 | -2.5 |
| 5 | 154.8 | 134.6 | -20.2 |
| 6 | 217.8 | 224.7 | +6.8 |
| 7 | 222.5 | 227.7 | +5.2 |
| 8 | 248.6 | 254.0 | +5.4 |
| 9 | 290.6 | 299.2 | +8.6 |
| 10 | 337.9 | 340.8 | +2.9 |
| 11 | 391.2 | 393.4 | +2.2 |
| 12 | 412.9 | 412.2 | -0.6 |
| 13 | 414.5 | 422.4 | +7.9 |
| 14 | 460.2 | 464.9 | +4.7 |
| 15 | 486.9 | 497.2 | +10.3 |
| 16 | 513.3 | 516.8 | +3.5 |
| 17 | 542.1 | 547.1 | +5.0 |
| 18 | 575.0 | 578.1 | +3.1 |
| 19 | 622.6 | 627.8 | +5.2 |
| 20 | 649.4 | 652.8 | +3.4 |
| 21 | 674.7 | 685.2 | +10.5 |
| 22 | 709.1 | 715.4 | +6.3 |
| 23 | 734.1 | 743.7 | +9.6 |
| 24 | 766.9 | 769.3 | +2.4 |
| 25 | 779.7 | 786.2 | +6.5 |
| 26 | 805.1 | 815.1 | +10.0 |
| 27 | 868.8 | 875.7 | +6.9 |
| 28 | 886.8 | 893.7 | +6.9 |
| 29 | 889.1 | 899.1 | +10.0 |
| 30 | 906.8 | 917.0 | +10.2 |
| 31 | 934.4 | 944.0 | +9.6 |
| 32 | 945.0 | 951.3 | +6.3 |
| 33 | 966.2 | 983.7 | +17.5 |
| 34 | 991.9 | 1013.1 | +21.2 |
| 35 | 995.5 | 1016.2 | +20.8 |
| 36 | 1023.9 | 1049.7 | +25.8 |
| 37 | 1025.3 | 1050.4 | +25.1 |
| 38 | 1059.4 | 1069.6 | +10.2 |
| 39 | 1063.8 | 1073.7 | +9.8 |
| 40 | 1129.4 | 1137.9 | +8.4 |
| 41 | 1134.6 | 1143.5 | +8.9 |
| 42 | 1165.3 | 1170.7 | +5.4 |
| 43 | 1188.0 | 1186.7 | -1.3 |
| 44 | 1198.3 | 1191.6 | -6.6 |
| 45 | 1209.2 | 1206.8 | -2.4 |
| 46 | 1217.0 | 1214.9 | -2.0 |
| 47 | 1221.6 | 1222.7 | +1.1 |
| 48 | 1280.1 | 1282.6 | +2.5 |
| 49 | 1295.0 | 1304.9 | +10.0 |
| 50 | 1316.8 | 1321.1 | +4.3 |
| 51 | 1376.5 | 1358.2 | -18.3 |
| 52 | 1388.0 | 1387.5 | -0.5 |
| 53 | 1398.6 | 1392.8 | -5.8 |
| 54 | 1424.7 | 1417.5 | -7.2 |
| 55 | 1442.4 | 1441.4 | -1.1 |
| 56 | 1482.9 | 1487.5 | +4.6 |
| 57 | 1496.3 | 1507.2 | +10.9 |
| 58 | 1508.5 | 1513.3 | +4.8 |
| 59 | 1516.6 | 1519.1 | +2.5 |
| 60 | 1523.9 | 1529.6 | +5.7 |
| 61 | 1546.9 | 1546.6 | -0.3 |
| 62 | 1551.0 | 1563.8 | +12.9 |
| 63 | 1588.4 | 1613.9 | +25.5 |
| 64 | 1597.1 | 1622.9 | +25.8 |
| 65 | 1614.3 | 1648.7 | +34.4 |
| 66 | 1633.1 | 1661.4 | +28.3 |
| 67 | 3065.9 | 3099.1 | +33.1 |
| 68 | 3144.3 | 3189.6 | +45.4 |
| 69 | 3201.3 | 3243.0 | +41.8 |
| 70 | 3203.1 | 3245.5 | +42.3 |
| 71 | 3209.2 | 3249.5 | +40.3 |
| 72 | 3210.4 | 3250.1 | +39.7 |
| 73 | 3219.9 | 3259.8 | +40.0 |
| 74 | 3220.0 | 3260.1 | +40.1 |
| 75 | 3230.7 | 3270.8 | +40.0 |
| 76 | 3230.8 | 3271.1 | +40.2 |
| 77 | 3239.6 | 3280.2 | +40.5 |
| 78 | 3240.2 | 3281.4 | +41.3 |
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, 2026-10-09 09:02:32 → 2026-10-09 12:49:57, 13645 s, peak 6.21 GB, deck 37f37863836d
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest