naphthalene+Cl+SH C10H7ClS
B_1a5124714e · SMILES Sc1cccc2c(Cl)cccc12 · InChIKey KDOOVYQRMQSQQB-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 | 69.0 | 83.2 | +14.2 |
| 2 | 171.7 | 190.0 | +18.3 |
| 3 | 177.0 | 193.0 | +16.0 |
| 4 | 192.8 | 207.8 | +15.0 |
| 5 | 214.5 | 249.1 | +34.6 |
| 6 | 248.6 | 257.7 | +9.1 |
| 7 | 260.4 | 302.6 | +42.2 |
| 8 | 371.4 | 378.3 | +7.0 |
| 9 | 416.6 | 421.9 | +5.3 |
| 10 | 461.2 | 476.2 | +15.0 |
| 11 | 477.8 | 489.1 | +11.3 |
| 12 | 488.9 | 497.5 | +8.6 |
| 13 | 521.8 | 526.5 | +4.7 |
| 14 | 570.5 | 579.2 | +8.6 |
| 15 | 580.6 | 593.0 | +12.5 |
| 16 | 636.0 | 655.0 | +19.0 |
| 17 | 746.2 | 756.8 | +10.6 |
| 18 | 752.4 | 763.4 | +10.9 |
| 19 | 804.9 | 811.8 | +6.9 |
| 20 | 807.3 | 819.7 | +12.4 |
| 21 | 823.2 | 842.6 | +19.5 |
| 22 | 845.0 | 855.1 | +10.1 |
| 23 | 910.4 | 933.5 | +23.0 |
| 24 | 920.5 | 942.3 | +21.7 |
| 25 | 944.4 | 971.1 | +26.7 |
| 26 | 980.4 | 1010.3 | +29.9 |
| 27 | 987.4 | 1017.8 | +30.5 |
| 28 | 1013.1 | 1033.7 | +20.6 |
| 29 | 1088.5 | 1088.4 | -0.1 |
| 30 | 1114.4 | 1125.4 | +11.0 |
| 31 | 1177.5 | 1176.5 | -1.1 |
| 32 | 1198.0 | 1204.4 | +6.4 |
| 33 | 1231.1 | 1235.5 | +4.4 |
| 34 | 1236.5 | 1241.1 | +4.7 |
| 35 | 1254.3 | 1249.5 | -4.7 |
| 36 | 1365.1 | 1355.5 | -9.6 |
| 37 | 1388.0 | 1398.2 | +10.2 |
| 38 | 1427.6 | 1431.5 | +3.9 |
| 39 | 1444.6 | 1459.4 | +14.8 |
| 40 | 1501.1 | 1518.1 | +16.9 |
| 41 | 1547.9 | 1579.5 | +31.6 |
| 42 | 1613.3 | 1650.6 | +37.2 |
| 43 | 1647.0 | 1673.1 | +26.1 |
| 44 | 1668.8 | 1714.0 | +45.2 |
| 45 | 2654.0 | 2702.7 | +48.7 |
| 46 | 3198.3 | 3240.9 | +42.7 |
| 47 | 3200.2 | 3242.9 | +42.7 |
| 48 | 3216.3 | 3259.4 | +43.1 |
| 49 | 3225.5 | 3268.3 | +42.7 |
| 50 | 3231.8 | 3276.6 | +44.8 |
| 51 | 3235.9 | 3280.5 | +44.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 16 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 05:07:35 → 2026-09-28 05:48:24, 2449 s, peak 3.84 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest