indole+CH3 C9H9N
B_01dbe38ea1 · SMILES Cc1cc2ccccc2[nH]1 · InChIKey BHNHHSOHWZKFOX-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)
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 | 116.5 | 103.7 | -12.8 |
| 2 | 134.7 | 141.7 | +7.0 |
| 3 | 245.9 | 255.3 | +9.3 |
| 4 | 253.8 | 257.4 | +3.6 |
| 5 | 309.6 | 319.6 | +10.0 |
| 6 | 357.5 | 402.5 | +45.0 |
| 7 | 440.3 | 448.4 | +8.2 |
| 8 | 455.5 | 458.9 | +3.3 |
| 9 | 497.4 | 501.0 | +3.6 |
| 10 | 585.1 | 599.7 | +14.6 |
| 11 | 619.3 | 624.5 | +5.2 |
| 12 | 637.7 | 655.1 | +17.3 |
| 13 | 667.0 | 672.3 | +5.3 |
| 14 | 749.9 | 761.0 | +11.2 |
| 15 | 761.9 | 777.7 | +15.8 |
| 16 | 803.1 | 819.7 | +16.6 |
| 17 | 834.0 | 842.5 | +8.6 |
| 18 | 858.3 | 878.9 | +20.6 |
| 19 | 900.1 | 906.4 | +6.3 |
| 20 | 918.4 | 954.8 | +36.4 |
| 21 | 963.3 | 994.2 | +30.9 |
| 22 | 1000.1 | 1005.8 | +5.7 |
| 23 | 1020.0 | 1025.0 | +5.0 |
| 24 | 1044.8 | 1054.5 | +9.7 |
| 25 | 1076.6 | 1082.4 | +5.8 |
| 26 | 1144.0 | 1150.4 | +6.4 |
| 27 | 1176.6 | 1173.5 | -3.0 |
| 28 | 1186.3 | 1186.9 | +0.5 |
| 29 | 1239.9 | 1253.0 | +13.2 |
| 30 | 1265.3 | 1272.7 | +7.4 |
| 31 | 1321.9 | 1335.4 | +13.5 |
| 32 | 1378.9 | 1367.0 | -11.9 |
| 33 | 1389.7 | 1389.6 | -0.1 |
| 34 | 1445.1 | 1456.0 | +11.0 |
| 35 | 1455.9 | 1470.1 | +14.2 |
| 36 | 1499.7 | 1511.7 | +12.0 |
| 37 | 1509.6 | 1515.5 | +5.9 |
| 38 | 1527.0 | 1537.7 | +10.6 |
| 39 | 1541.9 | 1559.8 | +17.9 |
| 40 | 1611.0 | 1639.7 | +28.7 |
| 41 | 1646.2 | 1677.7 | +31.5 |
| 42 | 1678.0 | 1714.8 | +36.8 |
| 43 | 3032.2 | 3069.3 | +37.1 |
| 44 | 3076.7 | 3129.5 | +52.8 |
| 45 | 3140.3 | 3185.7 | +45.4 |
| 46 | 3176.9 | 3220.4 | +43.5 |
| 47 | 3183.2 | 3226.8 | +43.6 |
| 48 | 3194.0 | 3237.5 | +43.5 |
| 49 | 3206.2 | 3249.4 | +43.2 |
| 50 | 3255.2 | 3296.1 | +40.9 |
| 51 | 3658.5 | 3706.0 | +47.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 35 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 09:35:02 → 2026-09-25 10:05:50, 1847 s, peak 3.12 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest