quinoline+CONH2+ C10H8N2O
P3c_0028cdfd85 · SMILES NC(=O)c1cnc2ccccc2c1 · InChIKey BLTDCIWCFCUQCB-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pendinganalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 38.4 | -482.5 | -520.9 |
| 2 | 76.3 | 68.3 | -8.0 |
| 3 | 145.8 | 83.0 | -62.8 |
| 4 | 172.9 | 153.3 | -19.6 |
| 5 | 192.9 | 179.8 | -13.2 |
| 6 | 289.1 | 209.9 | -79.1 |
| 7 | 340.1 | 323.9 | -16.3 |
| 8 | 384.0 | 367.7 | -16.4 |
| 9 | 410.9 | 389.1 | -21.8 |
| 10 | 421.2 | 409.4 | -11.7 |
| 11 | 450.1 | 427.2 | -22.9 |
| 12 | 498.9 | 441.2 | -57.8 |
| 13 | 523.0 | 510.4 | -12.6 |
| 14 | 537.5 | 540.5 | +3.0 |
| 15 | 591.4 | 588.5 | -2.9 |
| 16 | 596.4 | 608.3 | +11.8 |
| 17 | 623.8 | 630.7 | +6.9 |
| 18 | 673.7 | 663.7 | -10.0 |
| 19 | 742.9 | 753.2 | +10.4 |
| 20 | 768.2 | 769.5 | +1.3 |
| 21 | 775.1 | 777.9 | +2.8 |
| 22 | 781.0 | 791.2 | +10.2 |
| 23 | 890.9 | 865.4 | -25.6 |
| 24 | 896.5 | 900.0 | +3.5 |
| 25 | 945.9 | 911.9 | -34.0 |
| 26 | 953.0 | 962.9 | +9.8 |
| 27 | 973.4 | 992.3 | +18.9 |
| 28 | 993.4 | 1009.2 | +15.8 |
| 29 | 1020.7 | 1012.5 | -8.2 |
| 30 | 1048.9 | 1048.5 | -0.4 |
| 31 | 1093.6 | 1058.7 | -35.0 |
| 32 | 1117.1 | 1119.9 | +2.8 |
| 33 | 1133.5 | 1129.0 | -4.5 |
| 34 | 1189.1 | 1189.3 | +0.2 |
| 35 | 1232.2 | 1219.4 | -12.8 |
| 36 | 1271.8 | 1233.4 | -38.4 |
| 37 | 1280.3 | 1284.4 | +4.1 |
| 38 | 1356.5 | 1333.6 | -22.9 |
| 39 | 1386.7 | 1370.3 | -16.4 |
| 40 | 1415.1 | 1424.9 | +9.8 |
| 41 | 1420.0 | 1437.1 | +17.0 |
| 42 | 1437.1 | 1450.6 | +13.5 |
| 43 | 1483.3 | 1495.3 | +11.9 |
| 44 | 1512.2 | 1517.5 | +5.3 |
| 45 | 1534.9 | 1554.0 | +19.2 |
| 46 | 1583.5 | 1613.4 | +29.8 |
| 47 | 1598.1 | 1646.0 | +47.9 |
| 48 | 1640.2 | 1665.6 | +25.4 |
| 49 | 1706.7 | 1781.2 | +74.4 |
| 50 | 3206.2 | 3248.2 | +42.0 |
| 51 | 3210.1 | 3253.0 | +42.9 |
| 52 | 3213.5 | 3257.6 | +44.1 |
| 53 | 3224.1 | 3265.2 | +41.1 |
| 54 | 3236.2 | 3277.4 | +41.2 |
| 55 | 3240.6 | 3281.4 | +40.8 |
| 56 | 3564.7 | 3607.4 | +42.7 |
| 57 | 3687.3 | 3730.1 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 02:10:56 → 2026-10-08 04:24:54, 8038 s, peak 3.83 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest