isoquinoline+CN C10H6N2
B_084ecc6342 · SMILES N#Cc1ccc2ccncc2c1 · InChIKey JGMSGABJHLXRRW-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)
48 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 | 90.3 | 110.3 | +20.0 |
| 2 | 136.6 | 158.5 | +21.9 |
| 3 | 182.8 | 192.8 | +10.1 |
| 4 | 222.7 | 244.2 | +21.5 |
| 5 | 352.9 | 364.7 | +11.8 |
| 6 | 381.6 | 401.6 | +20.0 |
| 7 | 400.5 | 404.6 | +4.1 |
| 8 | 451.2 | 467.6 | +16.4 |
| 9 | 488.2 | 500.3 | +12.1 |
| 10 | 510.4 | 514.8 | +4.4 |
| 11 | 573.5 | 588.7 | +15.3 |
| 12 | 577.6 | 592.2 | +14.5 |
| 13 | 668.3 | 673.1 | +4.8 |
| 14 | 669.0 | 680.7 | +11.8 |
| 15 | 686.5 | 691.5 | +4.9 |
| 16 | 790.7 | 806.7 | +15.9 |
| 17 | 797.7 | 806.7 | +9.1 |
| 18 | 820.6 | 836.3 | +15.7 |
| 19 | 872.2 | 887.9 | +15.7 |
| 20 | 897.6 | 907.2 | +9.6 |
| 21 | 914.5 | 941.9 | +27.4 |
| 22 | 961.5 | 987.5 | +25.9 |
| 23 | 977.9 | 988.0 | +10.1 |
| 24 | 981.9 | 1009.8 | +27.9 |
| 25 | 990.9 | 1024.2 | +33.2 |
| 26 | 1071.8 | 1083.6 | +11.8 |
| 27 | 1175.7 | 1161.5 | -14.2 |
| 28 | 1184.4 | 1186.1 | +1.7 |
| 29 | 1214.7 | 1215.4 | +0.7 |
| 30 | 1251.9 | 1252.4 | +0.6 |
| 31 | 1291.2 | 1298.5 | +7.3 |
| 32 | 1302.7 | 1312.6 | +9.9 |
| 33 | 1388.7 | 1385.8 | -2.9 |
| 34 | 1395.8 | 1402.1 | +6.3 |
| 35 | 1422.1 | 1428.8 | +6.7 |
| 36 | 1467.4 | 1483.0 | +15.5 |
| 37 | 1494.7 | 1510.4 | +15.7 |
| 38 | 1549.8 | 1577.6 | +27.8 |
| 39 | 1609.7 | 1641.3 | +31.7 |
| 40 | 1643.8 | 1675.7 | +31.9 |
| 41 | 1680.1 | 1729.8 | +49.7 |
| 42 | 2348.9 | 2388.4 | +39.5 |
| 43 | 3154.3 | 3198.4 | +44.1 |
| 44 | 3187.5 | 3230.4 | +43.0 |
| 45 | 3197.1 | 3239.6 | +42.5 |
| 46 | 3206.2 | 3249.2 | +43.0 |
| 47 | 3208.7 | 3251.3 | +42.5 |
| 48 | 3222.8 | 3264.4 | +41.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-26 00:47:50 → 2026-09-26 01:19:19, 1889 s, peak 3.36 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest