anthracene C14H10
A_a1e6ec1862 · SMILES c1ccc2cc3ccccc3cc2c1 · InChIKey MWPLVEDNUUSJAV-UHFFFAOYSA-N
Anchored analytic check agrees
Infrared spectrum at the anchor level (CCSD(T)/cc-pVDZ + [MP2/cc-pVTZ − MP2/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 21.5 cm⁻¹.
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | 91.9 | 105.3 | +13.4 |
| 2 | 123.7 | 126.3 | +2.6 |
| 3 | 235.1 | 238.3 | +3.3 |
| 4 | 238.4 | 252.4 | +14.0 |
| 5 | 273.1 | 278.0 | +4.9 |
| 6 | 387.7 | 398.1 | +10.5 |
| 7 | 393.4 | 398.7 | +5.2 |
| 8 | 398.2 | 401.0 | +2.8 |
| 9 | 484.5 | 488.1 | +3.6 |
| 10 | 487.6 | 492.8 | +5.2 |
| 11 | 508.5 | 519.9 | +11.4 |
| 12 | 533.8 | 538.4 | +4.6 |
| 13 | 590.5 | 604.5 | +13.9 |
| 14 | 617.4 | 618.1 | +0.7 |
| 15 | 641.6 | 645.0 | +3.4 |
| 16 | 661.2 | 665.2 | +4.0 |
| 17 | 745.2 | 750.6 | +5.4 |
| 18 | 759.0 | 772.4 | +13.4 |
| 19 | 766.4 | 773.3 | +6.9 |
| 20 | 775.2 | 784.0 | +8.8 |
| 21 | 782.8 | 794.7 | +12.0 |
| 22 | 826.3 | 830.6 | +4.3 |
| 23 | 850.0 | 862.5 | +12.5 |
| 24 | 870.9 | 884.8 | +13.9 |
| 25 | 891.6 | 913.6 | +22.1 |
| 26 | 917.5 | 924.7 | +7.3 |
| 27 | 918.6 | 932.7 | +14.1 |
| 28 | 927.4 | 938.1 | +10.7 |
| 29 | 957.1 | 989.1 | +32.0 |
| 30 | 961.9 | 994.2 | +32.2 |
| 31 | 988.8 | 1017.4 | +28.6 |
| 32 | 990.2 | 1018.5 | +28.3 |
| 33 | 1036.1 | 1040.7 | +4.6 |
| 34 | 1040.3 | 1050.8 | +10.4 |
| 35 | 1134.5 | 1125.7 | -8.9 |
| 36 | 1175.2 | 1143.7 | -31.5 |
| 37 | 1181.4 | 1183.1 | +1.6 |
| 38 | 1199.4 | 1196.6 | -2.8 |
| 39 | 1200.3 | 1200.7 | +0.4 |
| 40 | 1223.7 | 1225.8 | +2.1 |
| 41 | 1298.2 | 1306.5 | +8.3 |
| 42 | 1304.2 | 1310.5 | +6.3 |
| 43 | 1308.0 | 1313.5 | +5.5 |
| 44 | 1347.7 | 1349.8 | +2.1 |
| 45 | 1393.2 | 1360.8 | -32.5 |
| 46 | 1427.9 | 1432.7 | +4.8 |
| 47 | 1433.4 | 1448.5 | +15.0 |
| 48 | 1444.5 | 1464.0 | +19.5 |
| 49 | 1500.9 | 1508.9 | +8.0 |
| 50 | 1501.1 | 1517.9 | +16.8 |
| 51 | 1535.3 | 1555.3 | +20.0 |
| 52 | 1597.2 | 1627.3 | +30.1 |
| 53 | 1609.5 | 1640.5 | +30.9 |
| 54 | 1640.3 | 1664.0 | +23.6 |
| 55 | 1684.6 | 1722.0 | +37.4 |
| 56 | 1687.6 | 1736.9 | +49.3 |
| 57 | 3171.3 | 3216.5 | +45.1 |
| 58 | 3173.0 | 3217.8 | +44.8 |
| 59 | 3176.8 | 3220.3 | +43.5 |
| 60 | 3177.6 | 3220.6 | +43.0 |
| 61 | 3180.9 | 3224.6 | +43.7 |
| 62 | 3182.1 | 3225.2 | +43.1 |
| 63 | 3195.1 | 3238.3 | +43.1 |
| 64 | 3195.4 | 3238.6 | +43.1 |
| 65 | 3207.6 | 3250.3 | +42.7 |
| 66 | 3208.0 | 3250.9 | +42.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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 + [MP2/cc-pVTZ − MP2/cc-pVDZ]
- Anchor spectrum: Hessian composite_full_anthracene_2026-10-07.npz
- Run: ubuntu-32gb-hel1-2, 2026-09-18 22:52:42 → 2026-09-18 23:52:59, 3617 s, peak 4.87 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest