acenaphthylene C12H8
A_45187bb7c8 · SMILES C1=Cc2cccc3cccc1c23 · InChIKey HXGDTGSAIMULJN-UHFFFAOYSA-N
Anchored analytic check agrees
Infrared spectrum at the anchor level (CCSD(T)/cc-pVDZ + [DF-MP2 psi4 1.10.2 (cc-pvtz-jkfit / cc-pvtz-ri, frozen 12): cc-pVTZ − cc-pVDZ]; rung 4, anchored)
Band heights: not computed for this molecule yet (no dipole derivatives); positions only. Compared with the cheap Hessian (B3LYP, analytic): frequency rms 20.8 cm⁻¹.
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
54 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Both functionals are drawn in the anchor chart above; the table lists the values of the corpus.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 167.1 | 178.5 | +11.3 |
| 2 | 215.8 | 224.5 | +8.7 |
| 3 | 234.0 | 240.9 | +6.9 |
| 4 | 378.5 | 393.0 | +14.5 |
| 5 | 423.0 | 427.9 | +4.9 |
| 6 | 466.5 | 474.9 | +8.5 |
| 7 | 471.6 | 481.2 | +9.7 |
| 8 | 518.5 | 520.0 | +1.5 |
| 9 | 560.2 | 564.3 | +4.0 |
| 10 | 582.5 | 595.6 | +13.1 |
| 11 | 621.9 | 626.3 | +4.4 |
| 12 | 671.0 | 678.3 | +7.3 |
| 13 | 683.3 | 692.8 | +9.4 |
| 14 | 694.7 | 696.7 | +2.1 |
| 15 | 747.7 | 767.1 | +19.5 |
| 16 | 772.2 | 780.5 | +8.3 |
| 17 | 795.6 | 807.0 | +11.4 |
| 18 | 817.9 | 821.8 | +3.9 |
| 19 | 861.6 | 872.8 | +11.2 |
| 20 | 879.3 | 887.5 | +8.3 |
| 21 | 913.4 | 944.4 | +31.0 |
| 22 | 928.1 | 956.1 | +28.0 |
| 23 | 930.9 | 971.6 | +40.7 |
| 24 | 966.2 | 997.3 | +31.1 |
| 25 | 976.5 | 1005.4 | +28.9 |
| 26 | 1031.1 | 1043.9 | +12.8 |
| 27 | 1043.3 | 1046.8 | +3.5 |
| 28 | 1065.3 | 1074.7 | +9.4 |
| 29 | 1115.3 | 1124.4 | +9.1 |
| 30 | 1117.6 | 1130.3 | +12.7 |
| 31 | 1188.4 | 1177.1 | -11.3 |
| 32 | 1213.3 | 1216.0 | +2.7 |
| 33 | 1235.0 | 1239.2 | +4.2 |
| 34 | 1254.8 | 1255.5 | +0.7 |
| 35 | 1281.7 | 1293.9 | +12.2 |
| 36 | 1348.3 | 1344.5 | -3.8 |
| 37 | 1397.5 | 1414.4 | +16.9 |
| 38 | 1437.3 | 1438.8 | +1.5 |
| 39 | 1463.5 | 1471.9 | +8.4 |
| 40 | 1473.1 | 1478.1 | +5.0 |
| 41 | 1504.8 | 1531.5 | +26.7 |
| 42 | 1531.8 | 1560.3 | +28.5 |
| 43 | 1560.0 | 1585.8 | +25.8 |
| 44 | 1650.3 | 1684.2 | +33.9 |
| 45 | 1666.8 | 1700.8 | +34.0 |
| 46 | 1675.7 | 1717.9 | +42.2 |
| 47 | 3179.2 | 3222.7 | +43.4 |
| 48 | 3180.3 | 3223.0 | +42.7 |
| 49 | 3188.4 | 3231.7 | +43.3 |
| 50 | 3189.2 | 3232.0 | +42.8 |
| 51 | 3202.9 | 3246.0 | +43.1 |
| 52 | 3203.9 | 3246.9 | +42.9 |
| 53 | 3224.9 | 3267.0 | +42.1 |
| 54 | 3244.7 | 3286.7 | +42.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Coupled-cluster anchor: CCSD(T)/cc-pVDZ + [DF-MP2 psi4 1.10.2 (cc-pvtz-jkfit / cc-pvtz-ri, frozen 12): cc-pVTZ − cc-pVDZ]
- Anchor spectrum: Hessian composite_acenaphthylene.npz
- Run: ubuntu-32gb-hel1-2, 2026-09-18 10:48:15 → 2026-09-18 11:26:13, 2278 s, peak 3.76 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest