isoquinoline+CHO C10H7NO
B_06946e6013 · SMILES O=Cc1cccc2cnccc12 · InChIKey ILRSABOCKMOFGW-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 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 | 92.8 | 117.2 | +24.4 |
| 2 | 125.3 | 132.2 | +6.9 |
| 3 | 186.9 | 198.7 | +11.8 |
| 4 | 209.9 | 218.6 | +8.7 |
| 5 | 238.2 | 241.4 | +3.2 |
| 6 | 350.7 | 357.7 | +7.0 |
| 7 | 403.6 | 418.8 | +15.2 |
| 8 | 435.8 | 441.7 | +6.0 |
| 9 | 487.5 | 496.9 | +9.3 |
| 10 | 503.4 | 506.9 | +3.5 |
| 11 | 528.2 | 540.5 | +12.3 |
| 12 | 559.2 | 563.3 | +4.2 |
| 13 | 653.2 | 665.5 | +12.3 |
| 14 | 681.0 | 686.6 | +5.6 |
| 15 | 780.9 | 790.1 | +9.2 |
| 16 | 790.0 | 798.0 | +8.0 |
| 17 | 814.1 | 820.1 | +6.0 |
| 18 | 824.5 | 836.6 | +12.1 |
| 19 | 844.8 | 855.2 | +10.5 |
| 20 | 880.8 | 891.5 | +10.7 |
| 21 | 945.3 | 971.0 | +25.7 |
| 22 | 967.4 | 988.8 | +21.5 |
| 23 | 986.8 | 1014.4 | +27.6 |
| 24 | 998.3 | 1023.5 | +25.2 |
| 25 | 1025.4 | 1041.4 | +16.0 |
| 26 | 1043.8 | 1054.8 | +11.0 |
| 27 | 1078.8 | 1087.0 | +8.2 |
| 28 | 1120.3 | 1130.7 | +10.3 |
| 29 | 1198.2 | 1181.3 | -16.9 |
| 30 | 1225.3 | 1215.0 | -10.2 |
| 31 | 1248.4 | 1253.7 | +5.3 |
| 32 | 1266.9 | 1278.5 | +11.6 |
| 33 | 1307.2 | 1315.7 | +8.6 |
| 34 | 1373.7 | 1367.7 | -6.0 |
| 35 | 1407.5 | 1413.8 | +6.3 |
| 36 | 1416.5 | 1424.9 | +8.4 |
| 37 | 1462.0 | 1466.9 | +5.0 |
| 38 | 1474.7 | 1486.9 | +12.2 |
| 39 | 1505.8 | 1520.0 | +14.2 |
| 40 | 1547.2 | 1577.0 | +29.8 |
| 41 | 1621.0 | 1655.8 | +34.8 |
| 42 | 1634.7 | 1665.8 | +31.1 |
| 43 | 1670.9 | 1717.1 | +46.1 |
| 44 | 1786.8 | 1820.2 | +33.4 |
| 45 | 2964.8 | 3016.7 | +51.9 |
| 46 | 3149.6 | 3194.5 | +44.9 |
| 47 | 3187.4 | 3230.2 | +42.8 |
| 48 | 3188.1 | 3230.8 | +42.7 |
| 49 | 3207.6 | 3250.0 | +42.3 |
| 50 | 3220.6 | 3263.7 | +43.1 |
| 51 | 3226.7 | 3271.3 | +44.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 27 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 15:09:47 → 2026-09-25 15:49:45, 2397 s, peak 3.69 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest