indole+CH3 C9H9N
B_0040149ee1 · SMILES Cc1cccc2[nH]ccc12 · InChIKey PZOUSPYUWWUPPK-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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)
51 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 | -136.9 | -101.7 | +35.2 |
| 2 | 168.3 | 179.3 | +11.1 |
| 3 | 223.7 | 236.1 | +12.4 |
| 4 | 262.5 | 272.7 | +10.2 |
| 5 | 274.6 | 275.5 | +0.9 |
| 6 | 367.7 | 393.0 | +25.2 |
| 7 | 461.3 | 465.8 | +4.5 |
| 8 | 503.7 | 507.1 | +3.4 |
| 9 | 511.8 | 523.5 | +11.6 |
| 10 | 588.5 | 597.7 | +9.2 |
| 11 | 593.3 | 602.7 | +9.5 |
| 12 | 624.7 | 638.1 | +13.4 |
| 13 | 676.8 | 683.6 | +6.8 |
| 14 | 720.7 | 731.6 | +10.9 |
| 15 | 763.5 | 779.2 | +15.7 |
| 16 | 802.6 | 821.1 | +18.5 |
| 17 | 845.4 | 855.0 | +9.6 |
| 18 | 849.0 | 881.0 | +32.0 |
| 19 | 873.1 | 896.8 | +23.8 |
| 20 | 908.7 | 913.9 | +5.2 |
| 21 | 943.6 | 982.6 | +39.0 |
| 22 | 980.1 | 986.6 | +6.5 |
| 23 | 1049.9 | 1056.1 | +6.2 |
| 24 | 1065.1 | 1070.2 | +5.1 |
| 25 | 1102.7 | 1107.5 | +4.8 |
| 26 | 1110.9 | 1121.1 | +10.2 |
| 27 | 1146.0 | 1149.2 | +3.2 |
| 28 | 1192.1 | 1192.0 | -0.1 |
| 29 | 1233.6 | 1245.7 | +12.1 |
| 30 | 1267.5 | 1278.1 | +10.6 |
| 31 | 1311.0 | 1324.1 | +13.1 |
| 32 | 1377.4 | 1356.0 | -21.4 |
| 33 | 1398.0 | 1409.9 | +11.9 |
| 34 | 1439.5 | 1447.2 | +7.7 |
| 35 | 1452.6 | 1470.6 | +18.0 |
| 36 | 1476.1 | 1490.1 | +14.0 |
| 37 | 1516.6 | 1521.5 | +4.9 |
| 38 | 1524.9 | 1531.6 | +6.7 |
| 39 | 1556.1 | 1576.1 | +20.0 |
| 40 | 1570.2 | 1591.8 | +21.6 |
| 41 | 1640.7 | 1676.3 | +35.6 |
| 42 | 1670.1 | 1707.6 | +37.6 |
| 43 | 3043.7 | 3079.6 | +35.9 |
| 44 | 3092.5 | 3143.5 | +51.0 |
| 45 | 3133.7 | 3180.5 | +46.8 |
| 46 | 3170.5 | 3214.5 | +43.9 |
| 47 | 3184.6 | 3228.4 | +43.8 |
| 48 | 3201.8 | 3245.3 | +43.4 |
| 49 | 3258.9 | 3299.6 | +40.7 |
| 50 | 3278.2 | 3319.1 | +40.9 |
| 51 | 3669.6 | 3716.8 | +47.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 18 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, 2026-09-25 09:24:43 → 2026-09-25 09:52:19, 1655 s, peak 3.13 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest