isoquinoline+CF3 C10H6F3N
B_0998455905 · SMILES FC(F)(F)c1ccc2ccncc2c1 · InChIKey VPKJYDOBSUBBPZ-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 | 27.8 | 60.8 | +33.0 |
| 2 | 81.5 | 99.3 | +17.8 |
| 3 | 151.9 | 160.2 | +8.3 |
| 4 | 180.9 | 190.0 | +9.1 |
| 5 | 199.0 | 211.2 | +12.2 |
| 6 | 282.0 | 284.5 | +2.6 |
| 7 | 330.5 | 337.3 | +6.9 |
| 8 | 351.1 | 363.8 | +12.7 |
| 9 | 408.4 | 421.6 | +13.3 |
| 10 | 433.3 | 439.4 | +6.1 |
| 11 | 491.1 | 502.5 | +11.4 |
| 12 | 503.6 | 511.1 | +7.5 |
| 13 | 516.3 | 519.8 | +3.5 |
| 14 | 574.2 | 580.0 | +5.8 |
| 15 | 594.6 | 605.2 | +10.6 |
| 16 | 607.2 | 611.9 | +4.7 |
| 17 | 666.8 | 669.8 | +3.0 |
| 18 | 683.8 | 693.7 | +9.9 |
| 19 | 739.5 | 745.3 | +5.8 |
| 20 | 792.1 | 808.0 | +15.9 |
| 21 | 799.4 | 808.5 | +9.1 |
| 22 | 819.2 | 832.2 | +13.0 |
| 23 | 868.6 | 881.8 | +13.2 |
| 24 | 875.9 | 884.0 | +8.1 |
| 25 | 919.6 | 944.8 | +25.2 |
| 26 | 962.5 | 976.4 | +13.9 |
| 27 | 967.2 | 988.6 | +21.4 |
| 28 | 970.4 | 997.7 | +27.3 |
| 29 | 988.7 | 1020.0 | +31.3 |
| 30 | 1071.4 | 1081.2 | +9.9 |
| 31 | 1089.2 | 1100.7 | +11.5 |
| 32 | 1183.3 | 1161.8 | -21.5 |
| 33 | 1185.2 | 1191.6 | +6.4 |
| 34 | 1196.3 | 1210.2 | +13.8 |
| 35 | 1215.0 | 1235.1 | +20.1 |
| 36 | 1252.1 | 1254.4 | +2.3 |
| 37 | 1278.3 | 1287.1 | +8.8 |
| 38 | 1294.5 | 1305.3 | +10.8 |
| 39 | 1341.4 | 1351.6 | +10.2 |
| 40 | 1391.0 | 1397.9 | +6.9 |
| 41 | 1402.5 | 1409.9 | +7.4 |
| 42 | 1439.0 | 1443.9 | +4.9 |
| 43 | 1470.7 | 1489.2 | +18.5 |
| 44 | 1498.5 | 1515.1 | +16.6 |
| 45 | 1556.1 | 1584.6 | +28.5 |
| 46 | 1624.4 | 1657.1 | +32.7 |
| 47 | 1648.7 | 1681.5 | +32.9 |
| 48 | 1693.2 | 1739.4 | +46.2 |
| 49 | 3152.1 | 3196.4 | +44.4 |
| 50 | 3184.9 | 3228.0 | +43.1 |
| 51 | 3194.8 | 3237.6 | +42.8 |
| 52 | 3204.2 | 3247.3 | +43.1 |
| 53 | 3216.0 | 3258.5 | +42.5 |
| 54 | 3218.6 | 3262.5 | +43.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 18 cm⁻¹; wb97x max |Δω| 7 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-hel1-16, 2026-09-26 04:57:23 → 2026-09-26 05:45:10, 2867 s, peak 4.15 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest