styrene C8H8
A_8f6ed7c002 · SMILES C=Cc1ccccc1 · InChIKey PPBRXRYQALVLMV-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)
42 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 | 42.0 | 65.9 | +23.9 |
| 2 | 208.2 | 208.9 | +0.7 |
| 3 | 237.4 | 243.3 | +5.9 |
| 4 | 413.0 | 423.6 | +10.6 |
| 5 | 449.3 | 450.8 | +1.6 |
| 6 | 449.4 | 457.1 | +7.6 |
| 7 | 561.6 | 563.1 | +1.5 |
| 8 | 634.9 | 638.3 | +3.3 |
| 9 | 655.2 | 666.4 | +11.1 |
| 10 | 713.2 | 722.1 | +8.9 |
| 11 | 790.3 | 798.0 | +7.7 |
| 12 | 799.9 | 814.4 | +14.5 |
| 13 | 853.6 | 871.8 | +18.2 |
| 14 | 921.2 | 948.5 | +27.3 |
| 15 | 925.4 | 954.7 | +29.3 |
| 16 | 963.3 | 995.7 | +32.4 |
| 17 | 991.7 | 1021.0 | +29.3 |
| 18 | 1016.4 | 1023.4 | +7.1 |
| 19 | 1037.5 | 1050.9 | +13.4 |
| 20 | 1047.9 | 1053.2 | +5.3 |
| 21 | 1066.1 | 1073.1 | +7.0 |
| 22 | 1121.5 | 1127.4 | +5.9 |
| 23 | 1193.0 | 1184.1 | -8.9 |
| 24 | 1217.3 | 1218.4 | +1.1 |
| 25 | 1237.4 | 1249.4 | +12.0 |
| 26 | 1334.2 | 1316.2 | -18.1 |
| 27 | 1366.0 | 1351.7 | -14.3 |
| 28 | 1376.1 | 1377.0 | +0.9 |
| 29 | 1472.6 | 1478.6 | +6.0 |
| 30 | 1501.2 | 1510.1 | +8.9 |
| 31 | 1547.5 | 1560.7 | +13.2 |
| 32 | 1636.2 | 1667.2 | +31.0 |
| 33 | 1663.2 | 1701.7 | +38.6 |
| 34 | 1714.3 | 1748.1 | +33.8 |
| 35 | 3148.8 | 3192.7 | +44.0 |
| 36 | 3171.2 | 3211.7 | +40.5 |
| 37 | 3176.0 | 3219.4 | +43.3 |
| 38 | 3183.2 | 3226.3 | +43.2 |
| 39 | 3193.3 | 3236.5 | +43.2 |
| 40 | 3202.3 | 3245.9 | +43.6 |
| 41 | 3210.5 | 3253.5 | +43.0 |
| 42 | 3248.2 | 3292.7 | +44.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 6 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 22:03:22 → 2026-09-18 22:17:09, 827 s, peak 2.29 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest