indene C9H8
A_90df3e4aa9 · SMILES C1=Cc2ccccc2C1 · InChIKey YBYIRNPNPLQARY-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)
45 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 | 198.3 | 209.5 | +11.2 |
| 2 | 214.5 | 232.4 | +17.9 |
| 3 | 387.0 | 392.5 | +5.5 |
| 4 | 398.1 | 416.6 | +18.6 |
| 5 | 430.8 | 441.7 | +10.9 |
| 6 | 542.7 | 546.4 | +3.7 |
| 7 | 563.8 | 575.7 | +11.9 |
| 8 | 603.3 | 606.7 | +3.4 |
| 9 | 709.5 | 720.7 | +11.2 |
| 10 | 739.6 | 749.6 | +10.0 |
| 11 | 744.3 | 750.5 | +6.2 |
| 12 | 789.7 | 802.4 | +12.7 |
| 13 | 843.6 | 849.3 | +5.7 |
| 14 | 872.1 | 881.3 | +9.1 |
| 15 | 875.9 | 894.2 | +18.3 |
| 16 | 931.3 | 958.5 | +27.3 |
| 17 | 959.1 | 978.2 | +19.1 |
| 18 | 962.0 | 978.4 | +16.4 |
| 19 | 964.7 | 990.5 | +25.8 |
| 20 | 980.1 | 1010.0 | +29.9 |
| 21 | 1051.0 | 1060.0 | +9.0 |
| 22 | 1095.2 | 1102.4 | +7.2 |
| 23 | 1143.5 | 1148.4 | +4.8 |
| 24 | 1154.2 | 1176.2 | +22.0 |
| 25 | 1186.7 | 1181.8 | -4.9 |
| 26 | 1193.2 | 1202.9 | +9.8 |
| 27 | 1240.1 | 1252.9 | +12.8 |
| 28 | 1261.2 | 1274.8 | +13.6 |
| 29 | 1327.4 | 1321.7 | -5.7 |
| 30 | 1361.4 | 1355.6 | -5.8 |
| 31 | 1408.6 | 1415.1 | +6.5 |
| 32 | 1468.2 | 1485.4 | +17.2 |
| 33 | 1506.2 | 1521.0 | +14.8 |
| 34 | 1509.1 | 1526.5 | +17.4 |
| 35 | 1622.0 | 1651.0 | +29.0 |
| 36 | 1656.0 | 1686.2 | +30.2 |
| 37 | 1667.5 | 1710.4 | +42.9 |
| 38 | 3030.2 | 3073.2 | +43.0 |
| 39 | 3054.7 | 3109.6 | +54.9 |
| 40 | 3175.1 | 3218.4 | +43.3 |
| 41 | 3181.5 | 3224.9 | +43.4 |
| 42 | 3192.7 | 3235.9 | +43.3 |
| 43 | 3205.3 | 3248.2 | +42.9 |
| 44 | 3211.5 | 3253.6 | +42.1 |
| 45 | 3236.2 | 3278.8 | +42.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-18 22:17:09 → 2026-09-18 22:35:39, 1109 s, peak 2.57 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest