quinoline+ethynyl C11H7N
B_1eccc74737 · SMILES C#Cc1ccc2ccccc2n1 · InChIKey KLJNCYLWOJPRSX-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)
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 | 88.5 | 108.0 | +19.6 |
| 2 | 135.6 | 157.6 | +22.0 |
| 3 | 176.0 | 184.8 | +8.8 |
| 4 | 227.1 | 246.5 | +19.4 |
| 5 | 363.9 | 375.8 | +11.9 |
| 6 | 397.4 | 412.8 | +15.4 |
| 7 | 416.3 | 420.4 | +4.0 |
| 8 | 427.4 | 442.1 | +14.7 |
| 9 | 491.1 | 502.6 | +11.5 |
| 10 | 529.7 | 534.2 | +4.5 |
| 11 | 560.9 | 571.6 | +10.7 |
| 12 | 564.2 | 579.8 | +15.5 |
| 13 | 599.1 | 638.4 | +39.3 |
| 14 | 634.1 | 676.7 | +42.6 |
| 15 | 634.8 | 684.9 | +50.1 |
| 16 | 683.6 | 695.2 | +11.7 |
| 17 | 700.4 | 713.8 | +13.4 |
| 18 | 774.4 | 786.5 | +12.2 |
| 19 | 781.8 | 791.6 | +9.7 |
| 20 | 801.9 | 821.3 | +19.5 |
| 21 | 851.1 | 866.5 | +15.4 |
| 22 | 891.9 | 910.2 | +18.3 |
| 23 | 906.4 | 914.4 | +8.0 |
| 24 | 963.8 | 981.1 | +17.3 |
| 25 | 971.7 | 997.5 | +25.8 |
| 26 | 990.3 | 1019.1 | +28.8 |
| 27 | 1000.1 | 1027.3 | +27.2 |
| 28 | 1046.3 | 1057.4 | +11.1 |
| 29 | 1146.7 | 1142.0 | -4.6 |
| 30 | 1176.6 | 1170.7 | -5.9 |
| 31 | 1182.9 | 1180.1 | -2.8 |
| 32 | 1233.7 | 1237.3 | +3.6 |
| 33 | 1255.6 | 1257.1 | +1.5 |
| 34 | 1291.0 | 1299.0 | +8.0 |
| 35 | 1345.2 | 1358.8 | +13.6 |
| 36 | 1378.3 | 1376.9 | -1.4 |
| 37 | 1412.3 | 1421.0 | +8.7 |
| 38 | 1468.7 | 1483.0 | +14.3 |
| 39 | 1508.9 | 1525.8 | +16.9 |
| 40 | 1552.0 | 1578.8 | +26.8 |
| 41 | 1600.9 | 1635.8 | +34.9 |
| 42 | 1650.1 | 1682.8 | +32.8 |
| 43 | 1675.2 | 1719.3 | +44.2 |
| 44 | 2229.6 | 2266.2 | +36.6 |
| 45 | 3180.0 | 3223.8 | +43.8 |
| 46 | 3186.8 | 3230.4 | +43.6 |
| 47 | 3193.0 | 3235.7 | +42.7 |
| 48 | 3207.4 | 3249.9 | +42.5 |
| 49 | 3221.7 | 3264.2 | +42.5 |
| 50 | 3222.6 | 3265.8 | +43.2 |
| 51 | 3494.2 | 3528.6 | +34.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 11 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, 2026-09-28 08:28:53 → 2026-09-28 09:03:41, 2088 s, peak 3.46 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest