isoquinoline+CH3 C10H9N
B_079e66d017 · SMILES Cc1cncc2ccccc12 · InChIKey OCOLIBYZTNPPAB-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)
54 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 | 138.1 | 146.9 | +8.8 |
| 2 | 165.8 | 188.5 | +22.6 |
| 3 | 188.0 | 218.1 | +30.1 |
| 4 | 250.9 | 260.0 | +9.1 |
| 5 | 267.5 | 273.1 | +5.6 |
| 6 | 417.7 | 430.0 | +12.3 |
| 7 | 435.2 | 441.6 | +6.4 |
| 8 | 479.5 | 485.8 | +6.2 |
| 9 | 481.7 | 491.2 | +9.5 |
| 10 | 533.1 | 536.6 | +3.5 |
| 11 | 552.6 | 561.3 | +8.7 |
| 12 | 590.3 | 594.7 | +4.4 |
| 13 | 655.0 | 668.1 | +13.1 |
| 14 | 715.2 | 722.1 | +6.9 |
| 15 | 768.2 | 776.9 | +8.8 |
| 16 | 798.6 | 811.4 | +12.8 |
| 17 | 806.7 | 812.5 | +5.8 |
| 18 | 880.7 | 896.5 | +15.7 |
| 19 | 891.8 | 901.2 | +9.4 |
| 20 | 910.8 | 927.3 | +16.5 |
| 21 | 954.2 | 979.9 | +25.8 |
| 22 | 969.1 | 998.2 | +29.0 |
| 23 | 996.6 | 1024.8 | +28.2 |
| 24 | 1018.1 | 1024.9 | +6.8 |
| 25 | 1051.6 | 1058.6 | +7.0 |
| 26 | 1078.4 | 1087.5 | +9.1 |
| 27 | 1091.1 | 1098.0 | +6.9 |
| 28 | 1154.8 | 1139.0 | -15.7 |
| 29 | 1180.9 | 1187.3 | +6.4 |
| 30 | 1200.8 | 1201.6 | +0.7 |
| 31 | 1267.0 | 1256.9 | -10.1 |
| 32 | 1289.6 | 1296.4 | +6.8 |
| 33 | 1309.5 | 1320.8 | +11.3 |
| 34 | 1384.2 | 1376.6 | -7.6 |
| 35 | 1415.5 | 1423.8 | +8.3 |
| 36 | 1434.7 | 1438.4 | +3.7 |
| 37 | 1445.5 | 1458.8 | +13.3 |
| 38 | 1458.3 | 1471.9 | +13.6 |
| 39 | 1500.7 | 1515.3 | +14.6 |
| 40 | 1514.0 | 1520.6 | +6.6 |
| 41 | 1529.5 | 1540.5 | +11.0 |
| 42 | 1557.0 | 1585.9 | +29.0 |
| 43 | 1625.9 | 1659.5 | +33.6 |
| 44 | 1640.9 | 1672.2 | +31.3 |
| 45 | 1679.3 | 1723.5 | +44.2 |
| 46 | 3040.0 | 3076.3 | +36.2 |
| 47 | 3089.9 | 3140.8 | +50.9 |
| 48 | 3127.9 | 3175.2 | +47.3 |
| 49 | 3145.5 | 3190.5 | +45.0 |
| 50 | 3169.7 | 3213.8 | +44.2 |
| 51 | 3181.5 | 3224.6 | +43.1 |
| 52 | 3190.1 | 3233.1 | +43.1 |
| 53 | 3205.5 | 3248.6 | +43.0 |
| 54 | 3214.7 | 3258.0 | +43.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 18 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 22:22:21 → 2026-09-25 22:56:09, 2027 s, peak 3.46 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest