indole+COOH C9H7NO2
B_0cc073823e · SMILES O=C(O)c1cc2ccccc2[nH]1 · InChIKey HCUARRIEZVDMPT-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 | 83.6 | 102.3 | +18.7 |
| 2 | 95.4 | 116.3 | +20.9 |
| 3 | 143.9 | 158.2 | +14.3 |
| 4 | 255.4 | 265.7 | +10.3 |
| 5 | 274.1 | 287.3 | +13.3 |
| 6 | 352.0 | 355.9 | +3.9 |
| 7 | 374.7 | 382.2 | +7.5 |
| 8 | 439.4 | 447.4 | +8.1 |
| 9 | 443.0 | 460.9 | +17.9 |
| 10 | 547.2 | 552.5 | +5.3 |
| 11 | 558.4 | 590.9 | +32.5 |
| 12 | 580.8 | 591.4 | +10.6 |
| 13 | 586.0 | 597.6 | +11.6 |
| 14 | 619.3 | 624.6 | +5.4 |
| 15 | 644.4 | 672.3 | +27.9 |
| 16 | 689.4 | 701.0 | +11.6 |
| 17 | 751.2 | 763.5 | +12.3 |
| 18 | 757.9 | 775.0 | +17.1 |
| 19 | 775.4 | 793.6 | +18.2 |
| 20 | 821.8 | 830.9 | +9.2 |
| 21 | 845.3 | 866.1 | +20.8 |
| 22 | 868.3 | 889.5 | +21.2 |
| 23 | 904.5 | 910.9 | +6.4 |
| 24 | 934.5 | 968.8 | +34.3 |
| 25 | 975.2 | 988.5 | +13.3 |
| 26 | 980.5 | 1005.5 | +25.0 |
| 27 | 1040.8 | 1051.4 | +10.7 |
| 28 | 1108.3 | 1117.0 | +8.7 |
| 29 | 1150.5 | 1156.8 | +6.3 |
| 30 | 1174.6 | 1179.4 | +4.8 |
| 31 | 1191.2 | 1209.2 | +18.0 |
| 32 | 1229.0 | 1240.9 | +11.9 |
| 33 | 1263.4 | 1272.2 | +8.9 |
| 34 | 1322.6 | 1336.9 | +14.3 |
| 35 | 1363.1 | 1364.1 | +1.1 |
| 36 | 1382.1 | 1388.3 | +6.3 |
| 37 | 1417.6 | 1423.0 | +5.5 |
| 38 | 1459.1 | 1481.6 | +22.4 |
| 39 | 1487.8 | 1499.4 | +11.7 |
| 40 | 1547.4 | 1567.1 | +19.7 |
| 41 | 1595.8 | 1623.4 | +27.6 |
| 42 | 1633.2 | 1663.9 | +30.7 |
| 43 | 1676.7 | 1718.1 | +41.4 |
| 44 | 1828.3 | 1862.4 | +34.1 |
| 45 | 3184.8 | 3227.5 | +42.8 |
| 46 | 3192.4 | 3235.3 | +42.9 |
| 47 | 3202.0 | 3244.9 | +42.9 |
| 48 | 3211.8 | 3254.4 | +42.5 |
| 49 | 3280.8 | 3320.5 | +39.7 |
| 50 | 3669.1 | 3714.9 | +45.8 |
| 51 | 3704.3 | 3744.0 | +39.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 12 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, 2026-09-26 10:56:14 → 2026-09-26 11:29:54, 2019 s, peak 3.53 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest