quinoline+CONH2 C10H8N2O
B_0028cdfd85 · SMILES NC(=O)c1cnc2ccccc2c1 · InChIKey BLTDCIWCFCUQCB-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)
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 | 58.9 | 92.7 | +33.8 |
| 2 | 84.8 | 101.2 | +16.4 |
| 3 | 160.6 | 171.3 | +10.7 |
| 4 | 192.3 | 198.4 | +6.1 |
| 5 | 236.7 | 253.0 | +16.4 |
| 6 | 328.8 | 332.9 | +4.1 |
| 7 | 365.8 | 374.4 | +8.5 |
| 8 | 407.2 | 418.5 | +11.3 |
| 9 | 422.0 | 456.5 | +34.5 |
| 10 | 470.7 | 485.5 | +14.8 |
| 11 | 494.2 | 498.9 | +4.7 |
| 12 | 519.8 | 531.3 | +11.5 |
| 13 | 534.4 | 538.8 | +4.5 |
| 14 | 566.4 | 589.0 | +22.7 |
| 15 | 588.2 | 596.7 | +8.5 |
| 16 | 630.2 | 635.4 | +5.2 |
| 17 | 649.6 | 663.4 | +13.8 |
| 18 | 701.3 | 711.5 | +10.2 |
| 19 | 760.1 | 769.4 | +9.3 |
| 20 | 780.5 | 791.5 | +11.0 |
| 21 | 784.5 | 796.8 | +12.4 |
| 22 | 806.3 | 819.5 | +13.2 |
| 23 | 886.5 | 900.4 | +13.9 |
| 24 | 894.9 | 904.0 | +9.0 |
| 25 | 942.2 | 958.6 | +16.4 |
| 26 | 970.2 | 993.9 | +23.7 |
| 27 | 981.0 | 997.1 | +16.1 |
| 28 | 988.5 | 998.7 | +10.1 |
| 29 | 1001.8 | 1030.0 | +28.1 |
| 30 | 1046.9 | 1056.7 | +9.8 |
| 31 | 1098.2 | 1111.6 | +13.3 |
| 32 | 1135.9 | 1146.8 | +10.9 |
| 33 | 1160.3 | 1157.2 | -3.0 |
| 34 | 1185.4 | 1178.6 | -6.8 |
| 35 | 1237.0 | 1229.5 | -7.5 |
| 36 | 1268.5 | 1275.0 | +6.5 |
| 37 | 1289.8 | 1297.5 | +7.7 |
| 38 | 1362.4 | 1361.4 | -0.9 |
| 39 | 1393.1 | 1404.7 | +11.6 |
| 40 | 1407.4 | 1414.7 | +7.3 |
| 41 | 1413.4 | 1421.2 | +7.8 |
| 42 | 1466.5 | 1487.2 | +20.7 |
| 43 | 1508.3 | 1526.7 | +18.4 |
| 44 | 1546.5 | 1573.8 | +27.2 |
| 45 | 1617.5 | 1651.8 | +34.3 |
| 46 | 1646.5 | 1666.8 | +20.2 |
| 47 | 1658.5 | 1688.6 | +30.1 |
| 48 | 1675.6 | 1722.1 | +46.5 |
| 49 | 1788.0 | 1821.1 | +33.1 |
| 50 | 3179.4 | 3223.4 | +44.0 |
| 51 | 3183.5 | 3228.6 | +45.1 |
| 52 | 3193.6 | 3236.3 | +42.7 |
| 53 | 3200.1 | 3244.0 | +43.8 |
| 54 | 3208.1 | 3250.6 | +42.5 |
| 55 | 3222.2 | 3264.8 | +42.6 |
| 56 | 3574.7 | 3623.1 | +48.4 |
| 57 | 3692.8 | 3741.8 | +49.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 05:05:02 → 2026-09-25 05:59:12, 3249 s, peak 4.18 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest