anthracene+ C14H10
P3c_a1e6ec1862 · SMILES c1ccc2cc3ccccc3cc2c1 · InChIKey MWPLVEDNUUSJAV-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 | 86.6 | 101.7 | +15.0 |
| 2 | 120.8 | 131.4 | +10.6 |
| 3 | 221.5 | 229.1 | +7.6 |
| 4 | 233.3 | 237.3 | +4.0 |
| 5 | 273.6 | 281.9 | +8.3 |
| 6 | 384.6 | 383.8 | -0.9 |
| 7 | 385.1 | 392.4 | +7.4 |
| 8 | 394.9 | 397.0 | +2.1 |
| 9 | 447.3 | 442.6 | -4.6 |
| 10 | 463.0 | 468.9 | +5.9 |
| 11 | 485.4 | 496.3 | +10.8 |
| 12 | 517.6 | 515.9 | -1.8 |
| 13 | 561.8 | 571.2 | +9.3 |
| 14 | 609.6 | 613.5 | +3.9 |
| 15 | 626.3 | 627.6 | +1.3 |
| 16 | 667.1 | 669.6 | +2.6 |
| 17 | 738.5 | 748.7 | +10.2 |
| 18 | 759.6 | 761.5 | +1.8 |
| 19 | 765.5 | 772.2 | +6.6 |
| 20 | 767.9 | 775.3 | +7.3 |
| 21 | 776.1 | 785.6 | +9.5 |
| 22 | 836.2 | 843.3 | +7.1 |
| 23 | 871.7 | 885.1 | +13.4 |
| 24 | 903.7 | 916.9 | +13.2 |
| 25 | 915.2 | 920.8 | +5.6 |
| 26 | 925.3 | 929.4 | +4.1 |
| 27 | 928.0 | 943.4 | +15.4 |
| 28 | 952.6 | 964.7 | +12.1 |
| 29 | 987.1 | 1011.4 | +24.2 |
| 30 | 994.8 | 1018.1 | +23.4 |
| 31 | 1023.6 | 1051.4 | +27.8 |
| 32 | 1025.8 | 1052.7 | +26.9 |
| 33 | 1059.2 | 1068.6 | +9.4 |
| 34 | 1059.5 | 1069.1 | +9.6 |
| 35 | 1127.6 | 1135.2 | +7.6 |
| 36 | 1165.4 | 1168.9 | +3.5 |
| 37 | 1199.0 | 1183.3 | -15.7 |
| 38 | 1212.1 | 1207.8 | -4.2 |
| 39 | 1222.0 | 1213.3 | -8.7 |
| 40 | 1224.9 | 1216.3 | -8.7 |
| 41 | 1294.2 | 1303.5 | +9.3 |
| 42 | 1312.8 | 1314.4 | +1.6 |
| 43 | 1314.1 | 1321.1 | +7.0 |
| 44 | 1325.8 | 1333.0 | +7.2 |
| 45 | 1392.7 | 1355.1 | -37.6 |
| 46 | 1427.0 | 1424.1 | -2.8 |
| 47 | 1440.4 | 1433.6 | -6.9 |
| 48 | 1448.6 | 1444.3 | -4.3 |
| 49 | 1497.2 | 1507.1 | +9.9 |
| 50 | 1502.4 | 1508.3 | +5.8 |
| 51 | 1550.4 | 1543.8 | -6.6 |
| 52 | 1567.1 | 1566.7 | -0.3 |
| 53 | 1587.3 | 1610.0 | +22.7 |
| 54 | 1588.9 | 1614.7 | +25.8 |
| 55 | 1612.9 | 1646.5 | +33.7 |
| 56 | 1630.0 | 1656.6 | +26.7 |
| 57 | 3199.5 | 3241.4 | +41.9 |
| 58 | 3201.0 | 3243.2 | +42.2 |
| 59 | 3208.8 | 3248.9 | +40.1 |
| 60 | 3209.1 | 3248.9 | +39.9 |
| 61 | 3211.3 | 3251.6 | +40.2 |
| 62 | 3211.9 | 3252.1 | +40.1 |
| 63 | 3224.3 | 3264.0 | +39.8 |
| 64 | 3224.4 | 3264.2 | +39.8 |
| 65 | 3234.3 | 3273.9 | +39.6 |
| 66 | 3234.4 | 3274.2 | +39.8 |
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 21:54:12 → 2026-10-13 23:57:56, 7424 s, peak 4.64 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest