quinoline+Cl C9H6ClN
B_1a63ca9865 · SMILES Clc1ccc2cccnc2c1 · InChIKey QNGUPQRODVPRDC-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)
45 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 | 101.3 | 118.2 | +16.9 |
| 2 | 186.6 | 194.7 | +8.2 |
| 3 | 221.1 | 229.7 | +8.7 |
| 4 | 268.1 | 284.2 | +16.1 |
| 5 | 355.4 | 359.2 | +3.8 |
| 6 | 412.7 | 427.6 | +14.9 |
| 7 | 430.6 | 438.2 | +7.6 |
| 8 | 488.0 | 499.8 | +11.8 |
| 9 | 528.2 | 539.6 | +11.4 |
| 10 | 535.9 | 540.9 | +5.0 |
| 11 | 614.2 | 619.5 | +5.3 |
| 12 | 649.3 | 657.5 | +8.3 |
| 13 | 652.6 | 668.1 | +15.4 |
| 14 | 782.1 | 791.5 | +9.3 |
| 15 | 784.5 | 799.6 | +15.1 |
| 16 | 790.2 | 808.4 | +18.1 |
| 17 | 850.2 | 864.7 | +14.5 |
| 18 | 883.8 | 892.8 | +9.0 |
| 19 | 909.3 | 933.6 | +24.4 |
| 20 | 954.7 | 965.1 | +10.4 |
| 21 | 963.0 | 990.3 | +27.4 |
| 22 | 971.6 | 995.9 | +24.2 |
| 23 | 995.0 | 1026.8 | +31.7 |
| 24 | 1060.9 | 1067.6 | +6.7 |
| 25 | 1090.8 | 1105.7 | +14.9 |
| 26 | 1156.9 | 1155.7 | -1.2 |
| 27 | 1178.3 | 1170.8 | -7.5 |
| 28 | 1231.5 | 1216.0 | -15.6 |
| 29 | 1267.2 | 1277.6 | +10.4 |
| 30 | 1275.9 | 1282.2 | +6.3 |
| 31 | 1372.2 | 1361.8 | -10.3 |
| 32 | 1388.0 | 1395.9 | +8.0 |
| 33 | 1419.9 | 1427.3 | +7.4 |
| 34 | 1480.9 | 1492.1 | +11.2 |
| 35 | 1488.9 | 1508.9 | +20.0 |
| 36 | 1542.7 | 1571.9 | +29.2 |
| 37 | 1613.4 | 1649.2 | +35.8 |
| 38 | 1651.5 | 1679.8 | +28.3 |
| 39 | 1667.3 | 1716.6 | +49.3 |
| 40 | 3164.6 | 3208.2 | +43.6 |
| 41 | 3185.6 | 3229.7 | +44.1 |
| 42 | 3188.9 | 3232.1 | +43.2 |
| 43 | 3214.5 | 3257.3 | +42.8 |
| 44 | 3227.3 | 3269.5 | +42.2 |
| 45 | 3238.9 | 3281.4 | +42.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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-hel1-14, 2026-09-28 03:54:59 → 2026-09-28 04:25:15, 1816 s, peak 3.26 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest