naphthalene+OH+SH C10H8OS
B_2a9deb2e93 · SMILES Oc1ccc2cc(S)ccc2c1 · InChIKey KLHFHLRQBFMVHG-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 | 76.2 | 90.4 | +14.2 |
| 2 | 127.7 | 187.9 | +60.3 |
| 3 | 182.5 | 196.5 | +14.0 |
| 4 | 185.4 | 213.0 | +27.6 |
| 5 | 200.1 | 233.5 | +33.4 |
| 6 | 310.7 | 316.8 | +6.1 |
| 7 | 320.5 | 368.3 | +47.8 |
| 8 | 359.5 | 374.9 | +15.3 |
| 9 | 361.1 | 405.7 | +44.6 |
| 10 | 408.1 | 424.0 | +15.8 |
| 11 | 457.1 | 467.7 | +10.5 |
| 12 | 482.4 | 493.7 | +11.3 |
| 13 | 528.0 | 532.1 | +4.2 |
| 14 | 544.3 | 549.4 | +5.1 |
| 15 | 559.5 | 571.3 | +11.7 |
| 16 | 656.2 | 670.0 | +13.8 |
| 17 | 665.8 | 673.9 | +8.1 |
| 18 | 755.1 | 762.3 | +7.1 |
| 19 | 757.3 | 775.9 | +18.6 |
| 20 | 803.6 | 820.5 | +16.9 |
| 21 | 816.7 | 830.5 | +13.8 |
| 22 | 820.0 | 831.7 | +11.8 |
| 23 | 874.3 | 901.5 | +27.2 |
| 24 | 882.2 | 903.4 | +21.2 |
| 25 | 919.0 | 933.5 | +14.5 |
| 26 | 938.1 | 973.5 | +35.4 |
| 27 | 949.4 | 977.1 | +27.6 |
| 28 | 965.9 | 995.4 | +29.5 |
| 29 | 984.7 | 996.5 | +11.7 |
| 30 | 1112.1 | 1128.4 | +16.3 |
| 31 | 1171.5 | 1165.9 | -5.5 |
| 32 | 1187.1 | 1180.5 | -6.5 |
| 33 | 1195.1 | 1197.6 | +2.5 |
| 34 | 1235.2 | 1250.5 | +15.3 |
| 35 | 1252.8 | 1258.5 | +5.8 |
| 36 | 1297.6 | 1307.9 | +10.3 |
| 37 | 1317.3 | 1326.2 | +8.9 |
| 38 | 1391.1 | 1400.4 | +9.3 |
| 39 | 1416.7 | 1410.8 | -5.9 |
| 40 | 1427.5 | 1433.1 | +5.6 |
| 41 | 1474.5 | 1493.3 | +18.8 |
| 42 | 1526.3 | 1545.5 | +19.1 |
| 43 | 1557.7 | 1587.1 | +29.3 |
| 44 | 1624.8 | 1657.8 | +33.0 |
| 45 | 1661.4 | 1693.8 | +32.4 |
| 46 | 1694.4 | 1738.3 | +44.0 |
| 47 | 2693.9 | 2738.6 | +44.7 |
| 48 | 3164.9 | 3209.3 | +44.4 |
| 49 | 3178.7 | 3223.8 | +45.0 |
| 50 | 3183.7 | 3227.6 | +43.8 |
| 51 | 3191.8 | 3235.6 | +43.8 |
| 52 | 3201.5 | 3245.2 | +43.7 |
| 53 | 3206.7 | 3250.0 | +43.2 |
| 54 | 3754.9 | 3794.2 | +39.3 |
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 21:16:38 → 2026-10-05 22:08:03, 3084 s, peak 3.55 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest