benzene+CN+OCH3+ C8H7NO
P3c_03923c2081 · SMILES COc1ccccc1C#N · InChIKey FSTPMFASNVISBU-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 | 100.4 | 117.3 | +16.9 |
| 2 | 129.6 | 152.2 | +22.6 |
| 3 | 132.8 | 153.9 | +21.1 |
| 4 | 144.2 | 192.1 | +47.8 |
| 5 | 237.3 | 257.2 | +19.9 |
| 6 | 238.8 | 259.1 | +20.3 |
| 7 | 360.0 | 380.9 | +20.9 |
| 8 | 407.2 | 418.4 | +11.2 |
| 9 | 421.9 | 423.4 | +1.5 |
| 10 | 458.3 | 464.2 | +5.9 |
| 11 | 526.5 | 534.8 | +8.4 |
| 12 | 575.6 | 577.1 | +1.5 |
| 13 | 594.0 | 605.4 | +11.3 |
| 14 | 717.6 | 720.2 | +2.5 |
| 15 | 723.5 | 729.6 | +6.1 |
| 16 | 791.6 | 801.5 | +9.9 |
| 17 | 807.1 | 813.6 | +6.5 |
| 18 | 884.0 | 890.6 | +6.6 |
| 19 | 977.4 | 998.7 | +21.3 |
| 20 | 986.5 | 1001.7 | +15.1 |
| 21 | 1019.2 | 1030.2 | +11.0 |
| 22 | 1023.7 | 1039.0 | +15.4 |
| 23 | 1143.9 | 1145.6 | +1.7 |
| 24 | 1154.6 | 1169.6 | +14.9 |
| 25 | 1187.6 | 1184.6 | -3.1 |
| 26 | 1201.8 | 1213.7 | +11.8 |
| 27 | 1213.3 | 1217.2 | +3.9 |
| 28 | 1306.9 | 1313.4 | +6.5 |
| 29 | 1376.7 | 1370.0 | -6.7 |
| 30 | 1390.6 | 1403.1 | +12.5 |
| 31 | 1465.0 | 1472.7 | +7.7 |
| 32 | 1473.1 | 1479.8 | +6.6 |
| 33 | 1497.7 | 1507.6 | +9.9 |
| 34 | 1514.6 | 1528.7 | +14.0 |
| 35 | 1530.6 | 1548.2 | +17.6 |
| 36 | 1541.5 | 1560.7 | +19.2 |
| 37 | 1620.9 | 1644.4 | +23.5 |
| 38 | 2305.4 | 2346.2 | +40.8 |
| 39 | 3090.7 | 3122.9 | +32.2 |
| 40 | 3185.0 | 3228.8 | +43.8 |
| 41 | 3227.2 | 3265.6 | +38.4 |
| 42 | 3231.3 | 3271.3 | +40.0 |
| 43 | 3235.7 | 3273.8 | +38.1 |
| 44 | 3245.1 | 3283.3 | +38.2 |
| 45 | 3249.2 | 3290.0 | +40.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 27 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 05:48:40 → 2026-10-08 06:47:51, 3550 s, peak 2.49 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest