acenaphthylene+OH C12H8O
A2_8df13117ed · SMILES OC1=Cc2cccc3cccc1c23 · InChIKey YNVMLVRRRZVVKH-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 142.1 | 154.7 | +12.6 |
| 2 | 169.3 | 178.9 | +9.7 |
| 3 | 220.6 | 228.9 | +8.3 |
| 4 | 263.5 | 272.0 | +8.5 |
| 5 | 312.1 | 319.2 | +7.1 |
| 6 | 400.0 | 415.8 | +15.9 |
| 7 | 411.3 | 443.7 | +32.4 |
| 8 | 459.3 | 471.9 | +12.6 |
| 9 | 470.2 | 498.1 | +27.9 |
| 10 | 499.2 | 502.0 | +2.8 |
| 11 | 544.7 | 549.3 | +4.7 |
| 12 | 568.9 | 572.9 | +4.0 |
| 13 | 594.6 | 606.0 | +11.5 |
| 14 | 605.1 | 611.1 | +6.0 |
| 15 | 643.4 | 653.5 | +10.1 |
| 16 | 681.9 | 688.8 | +6.9 |
| 17 | 684.1 | 690.7 | +6.6 |
| 18 | 754.9 | 771.3 | +16.4 |
| 19 | 783.4 | 794.5 | +11.1 |
| 20 | 791.6 | 811.5 | +19.9 |
| 21 | 814.9 | 820.3 | +5.4 |
| 22 | 823.4 | 830.4 | +7.0 |
| 23 | 842.8 | 854.7 | +11.9 |
| 24 | 910.6 | 937.9 | +27.3 |
| 25 | 928.9 | 952.0 | +23.0 |
| 26 | 963.3 | 995.8 | +32.5 |
| 27 | 975.9 | 1005.0 | +29.1 |
| 28 | 993.7 | 1007.9 | +14.2 |
| 29 | 1043.1 | 1047.1 | +4.0 |
| 30 | 1064.7 | 1074.3 | +9.5 |
| 31 | 1090.7 | 1102.5 | +11.8 |
| 32 | 1173.1 | 1162.9 | -10.2 |
| 33 | 1196.5 | 1197.7 | +1.2 |
| 34 | 1201.2 | 1211.7 | +10.5 |
| 35 | 1221.2 | 1227.5 | +6.3 |
| 36 | 1240.4 | 1249.0 | +8.6 |
| 37 | 1257.4 | 1262.2 | +4.8 |
| 38 | 1300.7 | 1315.2 | +14.6 |
| 39 | 1395.9 | 1393.5 | -2.4 |
| 40 | 1407.4 | 1414.8 | +7.4 |
| 41 | 1454.8 | 1467.2 | +12.4 |
| 42 | 1468.5 | 1477.5 | +9.0 |
| 43 | 1481.3 | 1488.2 | +6.9 |
| 44 | 1513.0 | 1541.3 | +28.3 |
| 45 | 1532.9 | 1563.2 | +30.3 |
| 46 | 1610.3 | 1634.8 | +24.5 |
| 47 | 1656.1 | 1690.7 | +34.6 |
| 48 | 1668.0 | 1702.6 | +34.6 |
| 49 | 1682.6 | 1723.4 | +40.8 |
| 50 | 3178.0 | 3221.4 | +43.3 |
| 51 | 3180.9 | 3224.3 | +43.3 |
| 52 | 3189.3 | 3232.6 | +43.3 |
| 53 | 3195.9 | 3239.0 | +43.1 |
| 54 | 3202.0 | 3244.9 | +42.9 |
| 55 | 3210.7 | 3253.2 | +42.6 |
| 56 | 3229.3 | 3271.8 | +42.5 |
| 57 | 3740.8 | 3780.7 | +39.9 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-14 11:31:33 → 2026-10-14 15:34:31, 14572 s, peak 3.77 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest