indole+COOH C9H7NO2
B_19f9c67f31 · SMILES O=C(O)c1ccc2cc[nH]c2c1 · InChIKey GHTDODSYDCPOCW-UHFFFAOYSA-N
Cheap level done analytic check agrees
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 | 65.6 | 99.7 | +34.1 |
| 2 | 106.1 | 119.0 | +12.9 |
| 3 | 178.4 | 191.1 | +12.7 |
| 4 | 246.5 | 254.7 | +8.2 |
| 5 | 276.9 | 291.9 | +15.0 |
| 6 | 346.2 | 349.9 | +3.8 |
| 7 | 388.9 | 395.8 | +6.9 |
| 8 | 392.2 | 428.8 | +36.6 |
| 9 | 429.9 | 441.9 | +12.1 |
| 10 | 514.0 | 520.6 | +6.6 |
| 11 | 562.5 | 586.7 | +24.3 |
| 12 | 584.6 | 588.8 | +4.2 |
| 13 | 618.6 | 631.5 | +12.9 |
| 14 | 635.3 | 656.9 | +21.6 |
| 15 | 647.5 | 668.9 | +21.4 |
| 16 | 737.0 | 750.7 | +13.7 |
| 17 | 747.5 | 756.2 | +8.7 |
| 18 | 762.9 | 780.9 | +18.0 |
| 19 | 790.5 | 806.5 | +15.9 |
| 20 | 800.7 | 808.2 | +7.5 |
| 21 | 849.8 | 867.7 | +17.9 |
| 22 | 865.9 | 896.6 | +30.8 |
| 23 | 895.6 | 916.2 | +20.6 |
| 24 | 911.1 | 923.6 | +12.5 |
| 25 | 953.0 | 962.2 | +9.2 |
| 26 | 975.6 | 1000.0 | +24.5 |
| 27 | 1094.0 | 1102.8 | +8.7 |
| 28 | 1100.5 | 1108.4 | +7.8 |
| 29 | 1124.8 | 1132.2 | +7.4 |
| 30 | 1153.4 | 1158.9 | +5.5 |
| 31 | 1194.8 | 1217.7 | +22.9 |
| 32 | 1236.2 | 1247.9 | +11.7 |
| 33 | 1280.0 | 1288.0 | +7.9 |
| 34 | 1310.9 | 1325.4 | +14.5 |
| 35 | 1365.9 | 1366.9 | +1.0 |
| 36 | 1396.2 | 1383.2 | -13.0 |
| 37 | 1397.5 | 1421.3 | +23.9 |
| 38 | 1454.8 | 1475.9 | +21.2 |
| 39 | 1499.9 | 1513.5 | +13.6 |
| 40 | 1543.8 | 1566.2 | +22.4 |
| 41 | 1559.5 | 1579.3 | +19.7 |
| 42 | 1620.1 | 1652.2 | +32.1 |
| 43 | 1676.5 | 1713.8 | +37.3 |
| 44 | 1813.9 | 1848.8 | +34.9 |
| 45 | 3195.6 | 3238.5 | +42.9 |
| 46 | 3224.8 | 3268.5 | +43.7 |
| 47 | 3229.8 | 3272.8 | +43.0 |
| 48 | 3260.9 | 3300.7 | +39.8 |
| 49 | 3279.5 | 3319.7 | +40.1 |
| 50 | 3668.2 | 3714.6 | +46.5 |
| 51 | 3701.8 | 3742.2 | +40.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 5 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-hel1-18, 2026-09-28 02:47:09 → 2026-09-28 03:21:13, 2044 s, peak 3.51 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest