benzene+CF3+ethynyl C9H5F3
B_071969578d · SMILES C#Cc1cccc(C(F)(F)F)c1 · InChIKey PAHXLHWOHJTWRU-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.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 | 36.7 | 62.6 | +25.9 |
| 2 | 115.3 | 131.3 | +15.9 |
| 3 | 117.8 | 134.9 | +17.1 |
| 4 | 156.7 | 177.5 | +20.8 |
| 5 | 215.9 | 230.6 | +14.7 |
| 6 | 316.3 | 322.4 | +6.1 |
| 7 | 333.5 | 338.5 | +5.0 |
| 8 | 379.6 | 388.5 | +8.9 |
| 9 | 383.4 | 398.8 | +15.4 |
| 10 | 471.4 | 479.2 | +7.9 |
| 11 | 477.6 | 482.2 | +4.6 |
| 12 | 533.3 | 546.3 | +13.0 |
| 13 | 538.3 | 549.7 | +11.4 |
| 14 | 578.5 | 593.1 | +14.7 |
| 15 | 586.3 | 660.6 | +74.3 |
| 16 | 634.4 | 670.9 | +36.5 |
| 17 | 659.4 | 672.5 | +13.1 |
| 18 | 667.1 | 697.1 | +30.0 |
| 19 | 710.3 | 722.1 | +11.8 |
| 20 | 739.3 | 745.5 | +6.2 |
| 21 | 818.9 | 834.6 | +15.7 |
| 22 | 876.5 | 886.0 | +9.5 |
| 23 | 921.1 | 939.9 | +18.7 |
| 24 | 937.9 | 963.8 | +25.9 |
| 25 | 989.2 | 1018.5 | +29.3 |
| 26 | 1016.8 | 1024.3 | +7.5 |
| 27 | 1099.0 | 1108.7 | +9.8 |
| 28 | 1124.3 | 1134.3 | +10.0 |
| 29 | 1189.2 | 1204.7 | +15.5 |
| 30 | 1207.6 | 1214.6 | +7.0 |
| 31 | 1214.3 | 1233.3 | +19.0 |
| 32 | 1221.9 | 1239.8 | +17.9 |
| 33 | 1323.7 | 1300.9 | -22.8 |
| 34 | 1350.5 | 1350.0 | -0.5 |
| 35 | 1361.6 | 1379.1 | +17.5 |
| 36 | 1471.3 | 1491.6 | +20.3 |
| 37 | 1532.3 | 1549.7 | +17.4 |
| 38 | 1640.5 | 1675.0 | +34.6 |
| 39 | 1664.1 | 1704.3 | +40.3 |
| 40 | 2229.6 | 2266.6 | +37.0 |
| 41 | 3201.0 | 3243.1 | +42.1 |
| 42 | 3219.4 | 3261.5 | +42.2 |
| 43 | 3229.5 | 3272.2 | +42.6 |
| 44 | 3230.1 | 3273.0 | +42.9 |
| 45 | 3494.2 | 3528.5 | +34.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 23 cm⁻¹; wb97x max |Δω| 14 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 01:12:35 → 2026-09-26 01:40:34, 1679 s, peak 3.24 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest