azulene C10H8
A_d9139359ab · SMILES c1ccc2cccc-2cc1 · InChIKey CUFNKYGDVFVPHO-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 10): 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 23.7 cm⁻¹.
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
48 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 | 167.3 | 177.7 | +10.4 |
| 2 | 173.1 | 184.9 | +11.8 |
| 3 | 323.6 | 326.8 | +3.2 |
| 4 | 338.2 | 342.1 | +4.0 |
| 5 | 413.0 | 412.7 | -0.3 |
| 6 | 431.6 | 444.1 | +12.4 |
| 7 | 499.2 | 446.5 | -52.7 |
| 8 | 575.7 | 591.1 | +15.4 |
| 9 | 610.6 | 623.5 | +12.9 |
| 10 | 681.9 | 627.3 | -54.6 |
| 11 | 731.9 | 689.7 | -42.2 |
| 12 | 746.1 | 734.1 | -12.0 |
| 13 | 750.4 | 757.6 | +7.2 |
| 14 | 785.5 | 798.4 | +12.9 |
| 15 | 796.9 | 816.9 | +20.0 |
| 16 | 831.9 | 836.6 | +4.8 |
| 17 | 882.3 | 901.7 | +19.4 |
| 18 | 916.0 | 908.9 | -7.1 |
| 19 | 936.0 | 919.0 | -17.0 |
| 20 | 969.7 | 963.0 | -6.7 |
| 21 | 979.9 | 981.0 | +1.1 |
| 22 | 996.2 | 1005.8 | +9.5 |
| 23 | 1006.3 | 1025.7 | +19.4 |
| 24 | 1040.8 | 1037.8 | -3.1 |
| 25 | 1072.7 | 1078.5 | +5.9 |
| 26 | 1092.1 | 1098.1 | +6.0 |
| 27 | 1197.9 | 1175.2 | -22.6 |
| 28 | 1253.8 | 1235.1 | -18.7 |
| 29 | 1254.4 | 1261.1 | +6.7 |
| 30 | 1314.6 | 1322.8 | +8.2 |
| 31 | 1334.4 | 1326.7 | -7.8 |
| 32 | 1347.4 | 1338.6 | -8.9 |
| 33 | 1437.1 | 1447.8 | +10.7 |
| 34 | 1445.5 | 1456.5 | +11.0 |
| 35 | 1505.7 | 1513.3 | +7.7 |
| 36 | 1507.0 | 1524.2 | +17.2 |
| 37 | 1552.4 | 1563.4 | +11.0 |
| 38 | 1598.9 | 1622.1 | +23.2 |
| 39 | 1650.3 | 1689.1 | +38.9 |
| 40 | 1661.8 | 1694.4 | +32.6 |
| 41 | 3149.3 | 3194.4 | +45.2 |
| 42 | 3150.7 | 3196.3 | +45.6 |
| 43 | 3159.0 | 3203.9 | +44.9 |
| 44 | 3178.2 | 3222.3 | +44.1 |
| 45 | 3187.4 | 3230.9 | +43.5 |
| 46 | 3217.5 | 3258.9 | +41.4 |
| 47 | 3234.7 | 3276.3 | +41.6 |
| 48 | 3243.8 | 3285.4 | +41.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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 10): cc-pVTZ − cc-pVDZ]
- Anchor spectrum: Hessian composite_azulene.npz
- Run: Asus18, 2026-09-14 09:09:37 → 2026-09-14 10:11:43, 3725 s, peak 4.16 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest