naphthalene+vinyl+SH+ C12H10S
P3c_476dc42b85 · SMILES C=Cc1cccc2cc(S)ccc12 · InChIKey ILAMLJFGPIBDIK-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 55.0 | 79.9 | +24.9 |
| 2 | 84.2 | 109.7 | +25.5 |
| 3 | 110.7 | 116.2 | +5.5 |
| 4 | 173.7 | 181.4 | +7.7 |
| 5 | 221.9 | 231.8 | +9.8 |
| 6 | 250.8 | 260.1 | +9.3 |
| 7 | 261.9 | 264.5 | +2.6 |
| 8 | 292.7 | 319.8 | +27.1 |
| 9 | 322.8 | 348.3 | +25.5 |
| 10 | 399.4 | 401.3 | +1.9 |
| 11 | 406.9 | 410.2 | +3.2 |
| 12 | 460.8 | 455.0 | -5.7 |
| 13 | 471.4 | 469.3 | -2.1 |
| 14 | 493.3 | 497.5 | +4.2 |
| 15 | 521.5 | 517.9 | -3.6 |
| 16 | 571.3 | 564.7 | -6.6 |
| 17 | 600.1 | 607.2 | +7.1 |
| 18 | 652.0 | 657.3 | +5.3 |
| 19 | 695.7 | 704.3 | +8.5 |
| 20 | 721.8 | 724.7 | +2.9 |
| 21 | 742.3 | 743.5 | +1.2 |
| 22 | 814.9 | 825.1 | +10.3 |
| 23 | 833.6 | 838.5 | +4.9 |
| 24 | 849.3 | 858.7 | +9.4 |
| 25 | 886.9 | 898.7 | +11.8 |
| 26 | 911.6 | 921.1 | +9.5 |
| 27 | 949.6 | 967.6 | +17.9 |
| 28 | 967.4 | 993.3 | +25.8 |
| 29 | 983.5 | 1000.7 | +17.2 |
| 30 | 995.1 | 1012.3 | +17.3 |
| 31 | 1003.7 | 1023.9 | +20.1 |
| 32 | 1007.4 | 1030.5 | +23.1 |
| 33 | 1030.0 | 1038.1 | +8.2 |
| 34 | 1047.5 | 1049.7 | +2.3 |
| 35 | 1132.2 | 1110.9 | -21.3 |
| 36 | 1139.3 | 1139.8 | +0.5 |
| 37 | 1196.9 | 1196.1 | -0.9 |
| 38 | 1220.4 | 1210.7 | -9.7 |
| 39 | 1255.1 | 1239.5 | -15.6 |
| 40 | 1270.0 | 1270.0 | +0.0 |
| 41 | 1318.8 | 1318.3 | -0.5 |
| 42 | 1363.5 | 1354.3 | -9.2 |
| 43 | 1381.9 | 1371.3 | -10.6 |
| 44 | 1390.0 | 1402.7 | +12.7 |
| 45 | 1412.4 | 1414.5 | +2.1 |
| 46 | 1477.4 | 1478.2 | +0.8 |
| 47 | 1490.0 | 1479.5 | -10.5 |
| 48 | 1492.2 | 1498.6 | +6.4 |
| 49 | 1552.0 | 1529.7 | -22.2 |
| 50 | 1554.0 | 1566.0 | +12.0 |
| 51 | 1595.2 | 1595.1 | -0.1 |
| 52 | 1614.6 | 1651.4 | +36.9 |
| 53 | 1655.7 | 1668.1 | +12.4 |
| 54 | 2698.8 | 2738.9 | +40.1 |
| 55 | 3189.9 | 3225.9 | +36.0 |
| 56 | 3205.7 | 3247.7 | +42.1 |
| 57 | 3211.7 | 3252.6 | +40.9 |
| 58 | 3212.3 | 3255.9 | +43.6 |
| 59 | 3217.9 | 3260.5 | +42.5 |
| 60 | 3228.7 | 3269.8 | +41.1 |
| 61 | 3241.9 | 3283.6 | +41.7 |
| 62 | 3244.6 | 3288.7 | +44.1 |
| 63 | 3276.5 | 3318.7 | +42.3 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-13 08:33:16 → 2026-10-13 10:59:20, 8764 s, peak 4.31 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest