styrene+ethynyl C10H8
B_190a33a33e · SMILES C#Cc1cccc(C=C)c1 · InChIKey SOCMFKKFIYSHNR-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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)
48 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 | 39.0 | -56.9 | -95.9 |
| 2 | 126.5 | 144.6 | +18.0 |
| 3 | 138.8 | 157.3 | +18.5 |
| 4 | 211.1 | 209.0 | -2.1 |
| 5 | 243.6 | 258.1 | +14.6 |
| 6 | 379.9 | 398.1 | +18.2 |
| 7 | 434.1 | 441.5 | +7.4 |
| 8 | 446.9 | 449.8 | +2.9 |
| 9 | 475.7 | 479.5 | +3.8 |
| 10 | 532.7 | 545.5 | +12.8 |
| 11 | 551.6 | 577.9 | +26.3 |
| 12 | 571.6 | 579.7 | +8.1 |
| 13 | 580.6 | 652.0 | +71.3 |
| 14 | 628.1 | 690.1 | +62.0 |
| 15 | 682.6 | 694.8 | +12.2 |
| 16 | 723.9 | 730.4 | +6.5 |
| 17 | 730.8 | 741.9 | +11.1 |
| 18 | 819.8 | 835.0 | +15.2 |
| 19 | 907.1 | 924.8 | +17.7 |
| 20 | 915.0 | 926.9 | +11.9 |
| 21 | 921.3 | 948.7 | +27.4 |
| 22 | 928.0 | 959.3 | +31.4 |
| 23 | 978.5 | 1008.7 | +30.1 |
| 24 | 1014.3 | 1022.1 | +7.8 |
| 25 | 1035.8 | 1043.7 | +7.9 |
| 26 | 1081.0 | 1082.8 | +1.8 |
| 27 | 1125.9 | 1135.4 | +9.5 |
| 28 | 1179.4 | 1194.9 | +15.5 |
| 29 | 1206.7 | 1205.5 | -1.1 |
| 30 | 1268.9 | 1277.3 | +8.4 |
| 31 | 1318.6 | 1300.3 | -18.3 |
| 32 | 1359.6 | 1347.2 | -12.4 |
| 33 | 1364.0 | 1364.3 | +0.3 |
| 34 | 1464.1 | 1481.9 | +17.8 |
| 35 | 1483.5 | 1492.8 | +9.2 |
| 36 | 1527.6 | 1543.1 | +15.6 |
| 37 | 1628.3 | 1660.3 | +32.0 |
| 38 | 1654.3 | 1697.0 | +42.7 |
| 39 | 1715.2 | 1749.2 | +34.0 |
| 40 | 2226.7 | 2263.4 | +36.7 |
| 41 | 3151.7 | 3195.3 | +43.5 |
| 42 | 3172.9 | 3213.2 | +40.3 |
| 43 | 3182.3 | 3225.7 | +43.4 |
| 44 | 3199.7 | 3242.5 | +42.8 |
| 45 | 3215.6 | 3259.7 | +44.2 |
| 46 | 3218.5 | 3261.1 | +42.6 |
| 47 | 3250.0 | 3294.3 | +44.3 |
| 48 | 3495.2 | 3529.7 | +34.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 118 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 02:03:21 → 2026-09-28 02:25:57, 1356 s, peak 2.84 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest