acenaphthylene+OH C12H8O
A2_1c7ee11812 · SMILES Oc1cc2c3c(cccc3c1)C=C2 · InChIKey JKRUSJXWUPHOHB-UHFFFAOYSA-N
Cheap level done analytic check agrees
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 | 124.1 | 138.3 | +14.2 |
| 2 | 198.0 | 208.0 | +10.0 |
| 3 | 232.2 | 240.1 | +7.9 |
| 4 | 296.7 | 307.9 | +11.2 |
| 5 | 310.1 | 319.0 | +8.9 |
| 6 | 376.2 | 398.8 | +22.7 |
| 7 | 384.7 | 448.5 | +63.8 |
| 8 | 444.4 | 449.3 | +4.9 |
| 9 | 467.9 | 473.2 | +5.3 |
| 10 | 479.3 | 485.6 | +6.3 |
| 11 | 519.3 | 530.1 | +10.9 |
| 12 | 574.4 | 579.1 | +4.7 |
| 13 | 616.9 | 622.0 | +5.1 |
| 14 | 624.3 | 630.0 | +5.7 |
| 15 | 631.1 | 645.8 | +14.6 |
| 16 | 682.4 | 691.0 | +8.5 |
| 17 | 709.3 | 713.7 | +4.5 |
| 18 | 739.6 | 756.8 | +17.3 |
| 19 | 776.1 | 790.4 | +14.3 |
| 20 | 788.3 | 791.3 | +3.0 |
| 21 | 819.9 | 836.6 | +16.7 |
| 22 | 845.9 | 861.1 | +15.2 |
| 23 | 867.1 | 873.4 | +6.4 |
| 24 | 895.5 | 915.8 | +20.3 |
| 25 | 912.6 | 944.8 | +32.2 |
| 26 | 931.4 | 973.9 | +42.4 |
| 27 | 968.0 | 984.1 | +16.0 |
| 28 | 976.0 | 1000.1 | +24.1 |
| 29 | 1050.1 | 1061.7 | +11.6 |
| 30 | 1056.0 | 1065.6 | +9.6 |
| 31 | 1102.0 | 1115.1 | +13.1 |
| 32 | 1118.3 | 1127.8 | +9.5 |
| 33 | 1185.7 | 1182.5 | -3.3 |
| 34 | 1195.3 | 1195.4 | +0.1 |
| 35 | 1211.6 | 1218.5 | +6.9 |
| 36 | 1233.1 | 1242.9 | +9.8 |
| 37 | 1274.8 | 1290.7 | +16.0 |
| 38 | 1324.6 | 1320.1 | -4.5 |
| 39 | 1352.4 | 1358.8 | +6.4 |
| 40 | 1391.1 | 1407.4 | +16.3 |
| 41 | 1442.1 | 1447.3 | +5.3 |
| 42 | 1475.9 | 1485.6 | +9.7 |
| 43 | 1488.6 | 1503.2 | +14.6 |
| 44 | 1506.0 | 1532.4 | +26.4 |
| 45 | 1538.9 | 1569.7 | +30.7 |
| 46 | 1564.2 | 1590.9 | +26.7 |
| 47 | 1654.1 | 1689.5 | +35.4 |
| 48 | 1670.5 | 1703.4 | +32.9 |
| 49 | 1677.4 | 1719.6 | +42.1 |
| 50 | 3166.6 | 3210.8 | +44.1 |
| 51 | 3179.0 | 3222.3 | +43.3 |
| 52 | 3189.5 | 3232.8 | +43.3 |
| 53 | 3202.8 | 3245.8 | +43.0 |
| 54 | 3209.1 | 3252.4 | +43.3 |
| 55 | 3225.9 | 3268.1 | +42.3 |
| 56 | 3245.4 | 3287.8 | +42.4 |
| 57 | 3749.6 | 3789.1 | +39.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-9, 2026-09-21 09:16:56 → 2026-09-21 10:04:43, 2866 s, peak 4.24 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest