quinoline+CN C10H6N2
B_0a9abc7d70 · SMILES N#Cc1cccc2cccnc12 · InChIKey CIIFKVFOVFJZDM-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 | 103.0 | 120.9 | +17.9 |
| 2 | 136.6 | 155.1 | +18.5 |
| 3 | 177.4 | 195.7 | +18.2 |
| 4 | 207.1 | 220.5 | +13.3 |
| 5 | 357.7 | 372.7 | +15.0 |
| 6 | 388.2 | 405.8 | +17.6 |
| 7 | 444.7 | 450.3 | +5.6 |
| 8 | 465.9 | 476.6 | +10.7 |
| 9 | 481.9 | 496.2 | +14.3 |
| 10 | 498.1 | 506.1 | +8.0 |
| 11 | 556.8 | 560.7 | +4.0 |
| 12 | 599.3 | 612.9 | +13.5 |
| 13 | 606.3 | 617.1 | +10.9 |
| 14 | 657.1 | 670.6 | +13.5 |
| 15 | 698.3 | 706.0 | +7.7 |
| 16 | 779.6 | 790.3 | +10.7 |
| 17 | 812.3 | 828.8 | +16.5 |
| 18 | 826.8 | 831.3 | +4.5 |
| 19 | 851.5 | 869.7 | +18.2 |
| 20 | 879.9 | 889.5 | +9.6 |
| 21 | 936.6 | 962.2 | +25.6 |
| 22 | 973.8 | 1000.0 | +26.2 |
| 23 | 986.9 | 1015.7 | +28.9 |
| 24 | 1000.1 | 1030.8 | +30.6 |
| 25 | 1053.1 | 1058.6 | +5.5 |
| 26 | 1064.6 | 1077.6 | +13.0 |
| 27 | 1103.1 | 1110.3 | +7.1 |
| 28 | 1169.1 | 1160.0 | -9.1 |
| 29 | 1201.2 | 1199.5 | -1.7 |
| 30 | 1251.5 | 1237.9 | -13.6 |
| 31 | 1278.5 | 1285.8 | +7.3 |
| 32 | 1279.5 | 1291.8 | +12.3 |
| 33 | 1362.1 | 1349.6 | -12.5 |
| 34 | 1399.3 | 1407.1 | +7.7 |
| 35 | 1431.9 | 1443.1 | +11.2 |
| 36 | 1470.8 | 1478.6 | +7.8 |
| 37 | 1515.7 | 1535.5 | +19.8 |
| 38 | 1548.4 | 1580.2 | +31.8 |
| 39 | 1620.7 | 1660.0 | +39.3 |
| 40 | 1650.6 | 1676.2 | +25.6 |
| 41 | 1665.8 | 1710.8 | +45.0 |
| 42 | 2352.3 | 2392.3 | +40.0 |
| 43 | 3172.3 | 3215.5 | +43.2 |
| 44 | 3186.8 | 3230.5 | +43.7 |
| 45 | 3190.1 | 3232.6 | +42.6 |
| 46 | 3209.1 | 3251.0 | +41.9 |
| 47 | 3217.0 | 3259.6 | +42.6 |
| 48 | 3223.4 | 3265.2 | +41.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 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 07:33:41 → 2026-09-26 08:04:43, 1862 s, peak 3.47 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest