anthracene+COOH+ C15H10O2
P3c_29caedd47d · SMILES O=C(O)c1cccc2cc3ccccc3cc12 · InChIKey CCFAKBRKTKVJPO-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 | 2.4 | 71.2 | +68.8 |
| 2 | 65.2 | 85.6 | +20.4 |
| 3 | 88.2 | 102.8 | +14.6 |
| 4 | 157.9 | 163.9 | +6.1 |
| 5 | 165.5 | 178.7 | +13.1 |
| 6 | 232.1 | 239.4 | +7.3 |
| 7 | 273.5 | 282.2 | +8.7 |
| 8 | 278.5 | 285.8 | +7.3 |
| 9 | 334.6 | 339.4 | +4.8 |
| 10 | 367.3 | 370.3 | +3.0 |
| 11 | 390.4 | 396.6 | +6.2 |
| 12 | 413.1 | 416.2 | +3.1 |
| 13 | 443.2 | 446.3 | +3.1 |
| 14 | 485.1 | 495.3 | +10.3 |
| 15 | 487.0 | 498.3 | +11.2 |
| 16 | 521.3 | 523.4 | +2.1 |
| 17 | 536.1 | 538.9 | +2.8 |
| 18 | 554.8 | 566.2 | +11.4 |
| 19 | 618.6 | 621.7 | +3.1 |
| 20 | 636.5 | 643.7 | +7.3 |
| 21 | 643.3 | 675.3 | +32.0 |
| 22 | 674.4 | 678.0 | +3.5 |
| 23 | 725.9 | 734.5 | +8.6 |
| 24 | 733.6 | 747.1 | +13.5 |
| 25 | 752.3 | 756.0 | +3.7 |
| 26 | 763.9 | 776.8 | +12.8 |
| 27 | 772.9 | 782.9 | +10.1 |
| 28 | 805.8 | 813.6 | +7.8 |
| 29 | 833.3 | 844.8 | +11.4 |
| 30 | 870.1 | 877.8 | +7.8 |
| 31 | 886.7 | 902.7 | +16.0 |
| 32 | 925.3 | 929.9 | +4.6 |
| 33 | 931.3 | 949.5 | +18.2 |
| 34 | 945.8 | 959.0 | +13.3 |
| 35 | 984.5 | 997.6 | +13.1 |
| 36 | 987.0 | 1003.6 | +16.6 |
| 37 | 993.6 | 1018.1 | +24.5 |
| 38 | 1025.3 | 1052.1 | +26.8 |
| 39 | 1032.3 | 1056.9 | +24.6 |
| 40 | 1058.8 | 1068.4 | +9.7 |
| 41 | 1105.7 | 1114.5 | +8.8 |
| 42 | 1138.7 | 1147.3 | +8.7 |
| 43 | 1172.8 | 1181.3 | +8.5 |
| 44 | 1202.6 | 1192.8 | -9.8 |
| 45 | 1215.9 | 1213.0 | -2.9 |
| 46 | 1222.2 | 1222.3 | +0.0 |
| 47 | 1237.8 | 1245.6 | +7.8 |
| 48 | 1270.5 | 1279.3 | +8.7 |
| 49 | 1297.2 | 1304.5 | +7.3 |
| 50 | 1314.1 | 1319.5 | +5.4 |
| 51 | 1325.1 | 1330.6 | +5.5 |
| 52 | 1380.8 | 1348.2 | -32.7 |
| 53 | 1396.3 | 1411.5 | +15.2 |
| 54 | 1422.9 | 1417.5 | -5.4 |
| 55 | 1426.8 | 1430.6 | +3.8 |
| 56 | 1447.8 | 1448.0 | +0.2 |
| 57 | 1483.8 | 1490.2 | +6.4 |
| 58 | 1501.6 | 1514.7 | +13.1 |
| 59 | 1536.3 | 1541.9 | +5.7 |
| 60 | 1564.8 | 1555.8 | -9.0 |
| 61 | 1584.8 | 1608.2 | +23.4 |
| 62 | 1593.1 | 1619.8 | +26.7 |
| 63 | 1615.5 | 1648.3 | +32.8 |
| 64 | 1622.5 | 1650.4 | +27.8 |
| 65 | 1820.8 | 1860.0 | +39.3 |
| 66 | 3199.8 | 3242.3 | +42.6 |
| 67 | 3209.7 | 3249.7 | +40.1 |
| 68 | 3210.6 | 3250.9 | +40.3 |
| 69 | 3212.6 | 3252.9 | +40.3 |
| 70 | 3224.9 | 3264.7 | +39.9 |
| 71 | 3230.6 | 3270.2 | +39.6 |
| 72 | 3234.7 | 3274.5 | +39.8 |
| 73 | 3243.0 | 3284.2 | +41.2 |
| 74 | 3268.5 | 3312.8 | +44.3 |
| 75 | 3665.8 | 3703.1 | +37.3 |
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 21:34:35 → 2026-10-12 01:47:00, 15144 s, peak 6.23 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest