naphthalene+SH+SH C10H8S2
B_15fb05c549 · SMILES Sc1ccc(S)c2ccccc12 · InChIKey HYRAFPWOUAMMQN-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
54 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 | 87.6 | 109.2 | +21.6 |
| 2 | 117.1 | 129.7 | +12.6 |
| 3 | 181.5 | 197.4 | +15.9 |
| 4 | 191.4 | 221.8 | +30.4 |
| 5 | 198.4 | 225.9 | +27.5 |
| 6 | 235.8 | 300.3 | +64.5 |
| 7 | 245.7 | 306.1 | +60.4 |
| 8 | 311.6 | 331.9 | +20.3 |
| 9 | 329.0 | 336.5 | +7.5 |
| 10 | 421.7 | 433.1 | +11.4 |
| 11 | 442.9 | 451.1 | +8.2 |
| 12 | 480.1 | 491.5 | +11.4 |
| 13 | 483.1 | 491.8 | +8.6 |
| 14 | 536.2 | 540.4 | +4.2 |
| 15 | 577.8 | 592.0 | +14.2 |
| 16 | 596.2 | 606.1 | +9.9 |
| 17 | 634.0 | 651.2 | +17.1 |
| 18 | 686.9 | 693.9 | +7.0 |
| 19 | 778.8 | 788.5 | +9.7 |
| 20 | 785.5 | 803.3 | +17.8 |
| 21 | 803.8 | 808.8 | +4.9 |
| 22 | 843.5 | 861.5 | +18.0 |
| 23 | 884.6 | 900.3 | +15.7 |
| 24 | 900.3 | 919.8 | +19.5 |
| 25 | 937.8 | 969.0 | +31.2 |
| 26 | 943.8 | 978.8 | +34.9 |
| 27 | 960.8 | 989.5 | +28.7 |
| 28 | 964.1 | 992.5 | +28.4 |
| 29 | 996.7 | 1013.1 | +16.4 |
| 30 | 997.0 | 1024.6 | +27.6 |
| 31 | 1066.8 | 1074.8 | +7.9 |
| 32 | 1138.1 | 1132.5 | -5.5 |
| 33 | 1175.8 | 1184.0 | +8.2 |
| 34 | 1194.9 | 1187.2 | -7.7 |
| 35 | 1223.1 | 1234.6 | +11.5 |
| 36 | 1235.1 | 1235.8 | +0.8 |
| 37 | 1291.3 | 1300.0 | +8.8 |
| 38 | 1348.3 | 1328.3 | -20.0 |
| 39 | 1389.7 | 1398.4 | +8.6 |
| 40 | 1406.1 | 1417.8 | +11.7 |
| 41 | 1464.6 | 1471.8 | +7.3 |
| 42 | 1494.0 | 1511.6 | +17.6 |
| 43 | 1555.6 | 1585.3 | +29.7 |
| 44 | 1615.0 | 1651.6 | +36.6 |
| 45 | 1629.8 | 1658.8 | +29.0 |
| 46 | 1672.0 | 1713.0 | +41.0 |
| 47 | 2655.6 | 2705.2 | +49.6 |
| 48 | 2656.1 | 2705.7 | +49.6 |
| 49 | 3189.8 | 3232.6 | +42.8 |
| 50 | 3204.1 | 3247.1 | +43.0 |
| 51 | 3205.8 | 3249.0 | +43.2 |
| 52 | 3219.4 | 3262.5 | +43.2 |
| 53 | 3222.6 | 3267.6 | +45.0 |
| 54 | 3225.2 | 3270.1 | +44.8 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-05 14:10:56 → 2026-10-05 15:06:00, 3303 s, peak 3.8 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest