1,8-naphthalimide-free_diimide_model_1,8-naphthalic_anhydride C12H6O3
A_593ba8280d · SMILES O=C1OC(=O)c2cccc3cccc1c23 · InChIKey GRSMWKLPSNHDHA-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 | 67.3 | 87.2 | +19.9 |
| 2 | 134.7 | 161.0 | +26.3 |
| 3 | 159.2 | 174.6 | +15.4 |
| 4 | 195.0 | 204.9 | +9.9 |
| 5 | 236.6 | 244.3 | +7.7 |
| 6 | 303.5 | 309.9 | +6.4 |
| 7 | 364.3 | 373.2 | +8.9 |
| 8 | 413.4 | 413.8 | +0.4 |
| 9 | 423.6 | 436.5 | +12.9 |
| 10 | 437.6 | 445.2 | +7.6 |
| 11 | 449.4 | 454.9 | +5.5 |
| 12 | 478.6 | 489.2 | +10.7 |
| 13 | 527.5 | 538.1 | +10.7 |
| 14 | 557.8 | 560.1 | +2.4 |
| 15 | 570.4 | 576.7 | +6.3 |
| 16 | 621.3 | 635.8 | +14.6 |
| 17 | 669.2 | 676.1 | +6.9 |
| 18 | 687.2 | 695.4 | +8.1 |
| 19 | 726.4 | 743.3 | +16.9 |
| 20 | 735.7 | 748.9 | +13.2 |
| 21 | 775.8 | 788.2 | +12.4 |
| 22 | 802.9 | 814.8 | +11.9 |
| 23 | 814.8 | 817.9 | +3.1 |
| 24 | 851.1 | 864.8 | +13.7 |
| 25 | 853.7 | 865.3 | +11.5 |
| 26 | 949.3 | 962.1 | +12.8 |
| 27 | 949.8 | 975.4 | +25.6 |
| 28 | 965.4 | 990.9 | +25.5 |
| 29 | 995.2 | 1024.7 | +29.5 |
| 30 | 1002.9 | 1031.9 | +29.0 |
| 31 | 1045.8 | 1057.6 | +11.9 |
| 32 | 1058.2 | 1074.8 | +16.6 |
| 33 | 1100.7 | 1108.2 | +7.5 |
| 34 | 1153.1 | 1163.8 | +10.7 |
| 35 | 1155.2 | 1166.0 | +10.8 |
| 36 | 1202.2 | 1195.2 | -7.0 |
| 37 | 1217.2 | 1220.2 | +3.0 |
| 38 | 1243.6 | 1252.5 | +8.9 |
| 39 | 1263.5 | 1257.1 | -6.4 |
| 40 | 1335.8 | 1353.9 | +18.0 |
| 41 | 1404.4 | 1381.7 | -22.7 |
| 42 | 1406.8 | 1414.0 | +7.2 |
| 43 | 1447.7 | 1461.0 | +13.3 |
| 44 | 1482.8 | 1491.9 | +9.1 |
| 45 | 1510.3 | 1527.8 | +17.5 |
| 46 | 1562.9 | 1594.8 | +31.8 |
| 47 | 1634.3 | 1667.9 | +33.6 |
| 48 | 1644.6 | 1674.3 | +29.6 |
| 49 | 1679.5 | 1722.9 | +43.4 |
| 50 | 1824.4 | 1858.7 | +34.3 |
| 51 | 1859.7 | 1893.6 | +33.9 |
| 52 | 3189.7 | 3233.1 | +43.4 |
| 53 | 3192.6 | 3234.3 | +41.8 |
| 54 | 3211.6 | 3253.6 | +42.0 |
| 55 | 3212.0 | 3253.7 | +41.7 |
| 56 | 3229.7 | 3271.9 | +42.2 |
| 57 | 3230.0 | 3272.2 | +42.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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)
- Run: ubuntu-32gb-hel1-2, 2026-09-18 13:32:54 → 2026-09-18 14:32:58, 3604 s, peak 4.95 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest