quinoline C9H7N
A_ff98e1160d · SMILES c1ccc2ncccc2c1 · InChIKey SMWDFEZZVXVKRB-UHFFFAOYSA-N
Anchored analytic check agrees
Infrared spectrum at the anchor level (CCSD(T)/cc-pVDZ + [DF-MP2 psi4 1.10.2 (cc-pvtz-jkfit / cc-pvtz-ri, frozen 10): cc-pVTZ − cc-pVDZ]; rung 4, anchored)
Band heights: not computed for this molecule yet (no dipole derivatives); positions only. Compared with the cheap Hessian (B3LYP, analytic): frequency rms 18.5 cm⁻¹.
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
45 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Both functionals are drawn in the anchor chart above; the table lists the values of the corpus.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 176.7 | 184.4 | +7.7 |
| 2 | 186.9 | 201.1 | +14.2 |
| 3 | 380.8 | 387.4 | +6.6 |
| 4 | 404.3 | 415.2 | +11.0 |
| 5 | 482.8 | 494.9 | +12.1 |
| 6 | 494.2 | 500.9 | +6.8 |
| 7 | 528.3 | 530.6 | +2.3 |
| 8 | 530.6 | 535.7 | +5.1 |
| 9 | 625.5 | 628.4 | +2.9 |
| 10 | 644.6 | 660.0 | +15.5 |
| 11 | 753.6 | 759.3 | +5.7 |
| 12 | 773.5 | 782.6 | +9.1 |
| 13 | 804.6 | 819.2 | +14.6 |
| 14 | 826.5 | 834.7 | +8.1 |
| 15 | 830.4 | 835.5 | +5.1 |
| 16 | 888.7 | 905.1 | +16.4 |
| 17 | 952.5 | 961.1 | +8.6 |
| 18 | 963.6 | 990.9 | +27.3 |
| 19 | 968.4 | 998.2 | +29.9 |
| 20 | 993.9 | 1020.7 | +26.8 |
| 21 | 999.2 | 1026.1 | +26.9 |
| 22 | 1044.0 | 1050.4 | +6.4 |
| 23 | 1060.9 | 1069.0 | +8.2 |
| 24 | 1150.0 | 1145.6 | -4.4 |
| 25 | 1173.9 | 1168.2 | -5.7 |
| 26 | 1182.4 | 1177.1 | -5.3 |
| 27 | 1248.0 | 1236.4 | -11.6 |
| 28 | 1270.4 | 1281.8 | +11.5 |
| 29 | 1291.7 | 1298.4 | +6.7 |
| 30 | 1374.5 | 1360.8 | -13.7 |
| 31 | 1406.3 | 1414.2 | +7.9 |
| 32 | 1435.0 | 1441.8 | +6.8 |
| 33 | 1482.6 | 1491.8 | +9.2 |
| 34 | 1514.1 | 1529.9 | +15.7 |
| 35 | 1555.9 | 1583.2 | +27.3 |
| 36 | 1619.6 | 1654.9 | +35.3 |
| 37 | 1655.7 | 1683.0 | +27.3 |
| 38 | 1677.9 | 1722.2 | +44.3 |
| 39 | 3159.9 | 3203.9 | +44.0 |
| 40 | 3177.7 | 3221.5 | +43.9 |
| 41 | 3182.6 | 3226.1 | +43.4 |
| 42 | 3191.1 | 3233.9 | +42.8 |
| 43 | 3205.7 | 3248.3 | +42.6 |
| 44 | 3211.1 | 3254.0 | +43.0 |
| 45 | 3219.2 | 3261.9 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Coupled-cluster anchor: CCSD(T)/cc-pVDZ + [DF-MP2 psi4 1.10.2 (cc-pvtz-jkfit / cc-pvtz-ri, frozen 10): cc-pVTZ − cc-pVDZ]
- Anchor spectrum: Hessian composite_quinoline.npz
- Run: Asus18, 2026-09-14 11:51:12 → 2026-09-14 12:51:11, 3598 s, peak 3.92 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest