naphthalene+Cl+SH C10H7ClS
B_1c343b5a2a · SMILES Sc1cccc2cc(Cl)ccc12 · InChIKey KZJRZIJZORXSMU-UHFFFAOYSA-N
Cheap level done
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)
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 | 81.3 | 94.9 | +13.6 |
| 2 | 129.7 | 147.6 | +17.9 |
| 3 | 165.4 | 177.0 | +11.6 |
| 4 | 202.0 | 240.8 | +38.8 |
| 5 | 235.8 | 263.3 | +27.5 |
| 6 | 258.5 | 280.2 | +21.6 |
| 7 | 277.3 | 299.3 | +22.0 |
| 8 | 372.8 | 379.2 | +6.4 |
| 9 | 393.4 | 398.4 | +5.1 |
| 10 | 422.7 | 435.8 | +13.1 |
| 11 | 456.0 | 462.7 | +6.7 |
| 12 | 507.4 | 520.3 | +12.8 |
| 13 | 547.8 | 554.2 | +6.3 |
| 14 | 557.4 | 571.5 | +14.0 |
| 15 | 620.2 | 627.2 | +7.0 |
| 16 | 633.6 | 653.0 | +19.4 |
| 17 | 692.2 | 698.7 | +6.5 |
| 18 | 760.1 | 776.0 | +15.9 |
| 19 | 800.3 | 817.1 | +16.8 |
| 20 | 819.7 | 828.5 | +8.8 |
| 21 | 835.0 | 851.7 | +16.7 |
| 22 | 883.0 | 894.7 | +11.7 |
| 23 | 888.2 | 912.9 | +24.7 |
| 24 | 919.8 | 945.3 | +25.5 |
| 25 | 944.6 | 976.0 | +31.4 |
| 26 | 970.7 | 997.7 | +27.0 |
| 27 | 982.4 | 1000.3 | +17.9 |
| 28 | 984.0 | 1016.0 | +32.1 |
| 29 | 1094.0 | 1098.7 | +4.8 |
| 30 | 1110.3 | 1123.7 | +13.4 |
| 31 | 1175.5 | 1167.3 | -8.3 |
| 32 | 1190.9 | 1191.1 | +0.2 |
| 33 | 1231.5 | 1218.3 | -13.2 |
| 34 | 1238.7 | 1247.7 | +9.0 |
| 35 | 1286.5 | 1291.0 | +4.5 |
| 36 | 1373.0 | 1365.6 | -7.4 |
| 37 | 1395.1 | 1397.3 | +2.1 |
| 38 | 1405.6 | 1415.1 | +9.5 |
| 39 | 1458.1 | 1472.5 | +14.4 |
| 40 | 1499.6 | 1513.4 | +13.9 |
| 41 | 1545.1 | 1575.6 | +30.5 |
| 42 | 1614.5 | 1651.1 | +36.6 |
| 43 | 1644.5 | 1671.7 | +27.3 |
| 44 | 1669.3 | 1716.7 | +47.3 |
| 45 | 2654.0 | 2702.8 | +48.8 |
| 46 | 3188.1 | 3231.5 | +43.5 |
| 47 | 3203.9 | 3247.0 | +43.1 |
| 48 | 3213.2 | 3256.3 | +43.1 |
| 49 | 3216.3 | 3259.8 | +43.5 |
| 50 | 3217.6 | 3260.5 | +42.9 |
| 51 | 3230.8 | 3274.2 | +43.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 15 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-hel1-21, 2026-09-27 06:05:54 → 2026-09-27 06:50:48, 2694 s, peak 3.92 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest