isoquinoline+F C9H6FN
B_0d3c79f4c4 · SMILES Fc1cncc2ccccc12 · InChIKey VFFQGPWQVYUFLV-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 | 150.3 | 160.1 | +9.7 |
| 2 | 175.1 | 194.2 | +19.0 |
| 3 | 262.4 | 266.2 | +3.8 |
| 4 | 269.5 | 283.7 | +14.2 |
| 5 | 425.2 | 440.2 | +15.0 |
| 6 | 459.9 | 465.6 | +5.7 |
| 7 | 475.9 | 480.5 | +4.6 |
| 8 | 480.7 | 494.1 | +13.5 |
| 9 | 552.5 | 557.3 | +4.7 |
| 10 | 586.9 | 590.9 | +4.0 |
| 11 | 590.8 | 603.5 | +12.7 |
| 12 | 649.8 | 665.5 | +15.8 |
| 13 | 722.2 | 729.2 | +7.1 |
| 14 | 770.6 | 783.9 | +13.4 |
| 15 | 785.3 | 800.9 | +15.7 |
| 16 | 803.0 | 809.2 | +6.1 |
| 17 | 880.0 | 899.8 | +19.8 |
| 18 | 897.8 | 911.9 | +14.1 |
| 19 | 903.3 | 924.4 | +21.1 |
| 20 | 942.9 | 974.5 | +31.6 |
| 21 | 970.1 | 1004.1 | +34.0 |
| 22 | 1001.6 | 1031.6 | +30.0 |
| 23 | 1046.5 | 1056.5 | +10.0 |
| 24 | 1094.6 | 1100.6 | +6.0 |
| 25 | 1157.4 | 1146.1 | -11.3 |
| 26 | 1184.5 | 1192.8 | +8.2 |
| 27 | 1196.1 | 1197.9 | +1.7 |
| 28 | 1266.3 | 1255.6 | -10.7 |
| 29 | 1282.1 | 1290.0 | +7.9 |
| 30 | 1307.1 | 1317.1 | +10.0 |
| 31 | 1376.1 | 1367.5 | -8.6 |
| 32 | 1421.3 | 1429.7 | +8.4 |
| 33 | 1435.1 | 1442.4 | +7.4 |
| 34 | 1469.3 | 1483.5 | +14.2 |
| 35 | 1502.8 | 1519.0 | +16.2 |
| 36 | 1558.5 | 1589.6 | +31.0 |
| 37 | 1623.7 | 1658.0 | +34.3 |
| 38 | 1644.2 | 1673.6 | +29.4 |
| 39 | 1685.4 | 1732.5 | +47.1 |
| 40 | 3157.8 | 3202.3 | +44.5 |
| 41 | 3186.9 | 3229.7 | +42.8 |
| 42 | 3196.6 | 3239.2 | +42.6 |
| 43 | 3203.8 | 3246.8 | +43.0 |
| 44 | 3210.3 | 3252.9 | +42.6 |
| 45 | 3225.5 | 3268.1 | +42.6 |
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-hel1-16, 2026-09-26 13:53:39 → 2026-09-26 14:19:11, 1531 s, peak 3.12 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest