indole+OCH3 C9H9NO
B_16d039918d · SMILES COc1c[nH]c2ccccc12 · InChIKey CKDZUORTXOCQNI-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)
54 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 | 76.9 | 103.8 | +26.9 |
| 2 | 141.8 | 182.6 | +40.8 |
| 3 | 177.2 | 187.8 | +10.6 |
| 4 | 178.3 | 226.4 | +48.1 |
| 5 | 229.6 | 256.9 | +27.3 |
| 6 | 249.8 | 285.6 | +35.8 |
| 7 | 324.3 | 330.5 | +6.3 |
| 8 | 405.1 | 421.4 | +16.2 |
| 9 | 432.3 | 439.8 | +7.5 |
| 10 | 495.3 | 499.3 | +4.0 |
| 11 | 563.7 | 567.6 | +4.0 |
| 12 | 581.5 | 596.3 | +14.8 |
| 13 | 618.4 | 625.1 | +6.7 |
| 14 | 618.6 | 637.3 | +18.7 |
| 15 | 716.8 | 730.9 | +14.1 |
| 16 | 722.9 | 759.3 | +36.4 |
| 17 | 755.4 | 774.4 | +19.0 |
| 18 | 772.4 | 789.7 | +17.3 |
| 19 | 794.0 | 801.8 | +7.8 |
| 20 | 854.5 | 876.6 | +22.1 |
| 21 | 886.3 | 892.5 | +6.2 |
| 22 | 924.8 | 959.2 | +34.4 |
| 23 | 965.9 | 1000.0 | +34.2 |
| 24 | 1035.1 | 1046.0 | +10.9 |
| 25 | 1041.9 | 1054.3 | +12.4 |
| 26 | 1112.1 | 1121.1 | +9.0 |
| 27 | 1138.4 | 1149.1 | +10.6 |
| 28 | 1169.9 | 1175.8 | +5.9 |
| 29 | 1187.5 | 1189.7 | +2.2 |
| 30 | 1189.5 | 1194.7 | +5.2 |
| 31 | 1221.3 | 1229.6 | +8.3 |
| 32 | 1270.3 | 1277.2 | +6.9 |
| 33 | 1279.4 | 1289.2 | +9.8 |
| 34 | 1336.4 | 1342.9 | +6.5 |
| 35 | 1386.1 | 1371.9 | -14.2 |
| 36 | 1398.2 | 1410.6 | +12.4 |
| 37 | 1471.9 | 1490.3 | +18.4 |
| 38 | 1498.2 | 1509.2 | +11.0 |
| 39 | 1503.0 | 1512.4 | +9.3 |
| 40 | 1513.3 | 1526.0 | +12.7 |
| 41 | 1537.2 | 1546.0 | +8.8 |
| 42 | 1544.7 | 1563.5 | +18.8 |
| 43 | 1622.3 | 1654.1 | +31.8 |
| 44 | 1645.0 | 1676.2 | +31.3 |
| 45 | 1677.8 | 1716.1 | +38.3 |
| 46 | 3010.6 | 3047.5 | +36.9 |
| 47 | 3062.4 | 3111.5 | +49.1 |
| 48 | 3156.0 | 3198.8 | +42.8 |
| 49 | 3179.3 | 3222.9 | +43.6 |
| 50 | 3189.0 | 3232.6 | +43.5 |
| 51 | 3201.4 | 3244.7 | +43.3 |
| 52 | 3211.6 | 3254.7 | +43.1 |
| 53 | 3291.4 | 3332.7 | +41.3 |
| 54 | 3678.1 | 3725.4 | +47.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 15 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-hel1-21, 2026-09-26 20:36:35 → 2026-09-26 21:13:58, 2242 s, peak 3.54 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest