isoquinoline+ethynyl C11H7N
B_0db85f369d · SMILES C#Cc1cccc2ccncc12 · InChIKey NGIQMXUSPAOTRN-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 | 105.0 | 110.0 | +5.0 |
| 2 | 137.8 | 151.5 | +13.7 |
| 3 | 175.6 | 197.2 | +21.7 |
| 4 | 205.1 | 209.5 | +4.4 |
| 5 | 347.2 | 359.7 | +12.5 |
| 6 | 367.1 | 380.1 | +13.0 |
| 7 | 443.1 | 447.9 | +4.8 |
| 8 | 449.4 | 455.6 | +6.2 |
| 9 | 481.1 | 495.4 | +14.4 |
| 10 | 502.2 | 508.8 | +6.7 |
| 11 | 544.8 | 549.5 | +4.7 |
| 12 | 570.3 | 606.1 | +35.7 |
| 13 | 597.8 | 607.4 | +9.7 |
| 14 | 602.1 | 629.6 | +27.5 |
| 15 | 636.9 | 680.1 | +43.2 |
| 16 | 679.5 | 693.1 | +13.6 |
| 17 | 732.1 | 738.5 | +6.4 |
| 18 | 768.9 | 776.4 | +7.5 |
| 19 | 809.8 | 815.5 | +5.7 |
| 20 | 822.4 | 832.7 | +10.3 |
| 21 | 857.3 | 871.5 | +14.2 |
| 22 | 883.7 | 893.5 | +9.8 |
| 23 | 922.6 | 949.3 | +26.7 |
| 24 | 961.4 | 973.8 | +12.4 |
| 25 | 982.5 | 1014.0 | +31.5 |
| 26 | 989.6 | 1021.1 | +31.5 |
| 27 | 1038.3 | 1048.5 | +10.2 |
| 28 | 1090.6 | 1101.4 | +10.8 |
| 29 | 1105.6 | 1113.0 | +7.4 |
| 30 | 1195.2 | 1167.8 | -27.3 |
| 31 | 1213.1 | 1216.5 | +3.4 |
| 32 | 1255.0 | 1256.2 | +1.1 |
| 33 | 1268.7 | 1281.0 | +12.3 |
| 34 | 1308.3 | 1319.0 | +10.7 |
| 35 | 1354.9 | 1348.6 | -6.3 |
| 36 | 1407.3 | 1416.1 | +8.8 |
| 37 | 1432.6 | 1434.4 | +1.8 |
| 38 | 1480.2 | 1495.2 | +15.0 |
| 39 | 1487.0 | 1505.0 | +17.9 |
| 40 | 1541.5 | 1570.9 | +29.3 |
| 41 | 1620.1 | 1655.4 | +35.3 |
| 42 | 1638.3 | 1667.9 | +29.6 |
| 43 | 1666.7 | 1713.3 | +46.6 |
| 44 | 2220.8 | 2260.8 | +40.0 |
| 45 | 3180.2 | 3223.9 | +43.7 |
| 46 | 3182.2 | 3226.5 | +44.3 |
| 47 | 3187.9 | 3230.9 | +43.0 |
| 48 | 3200.4 | 3243.9 | +43.5 |
| 49 | 3203.7 | 3246.3 | +42.6 |
| 50 | 3218.2 | 3260.7 | +42.5 |
| 51 | 3493.4 | 3527.7 | +34.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 16 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 15:25:22 → 2026-09-26 16:00:56, 2133 s, peak 3.55 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest