naphthalene+SH C10H8S
B_b540cb34e9 · SMILES Sc1cccc2ccccc12 · InChIKey SEXOVMIIVBKGGM-UHFFFAOYSA-N
Cheap level done
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 | 112.2 | 126.7 | +14.5 |
| 2 | 172.9 | 191.2 | +18.3 |
| 3 | 193.8 | 222.5 | +28.7 |
| 4 | 230.5 | 241.3 | +10.8 |
| 5 | 241.2 | 315.3 | +74.1 |
| 6 | 386.1 | 392.2 | +6.1 |
| 7 | 414.8 | 425.0 | +10.2 |
| 8 | 426.8 | 434.7 | +7.9 |
| 9 | 480.8 | 491.8 | +11.0 |
| 10 | 521.0 | 525.7 | +4.8 |
| 11 | 539.8 | 545.9 | +6.0 |
| 12 | 546.9 | 555.1 | +8.3 |
| 13 | 633.4 | 649.4 | +16.1 |
| 14 | 678.8 | 685.0 | +6.2 |
| 15 | 750.3 | 757.0 | +6.7 |
| 16 | 787.6 | 802.7 | +15.1 |
| 17 | 803.7 | 808.5 | +4.8 |
| 18 | 813.0 | 826.1 | +13.0 |
| 19 | 835.8 | 846.7 | +10.8 |
| 20 | 879.4 | 897.3 | +17.9 |
| 21 | 916.8 | 940.3 | +23.5 |
| 22 | 940.1 | 972.8 | +32.7 |
| 23 | 958.7 | 988.9 | +30.1 |
| 24 | 980.0 | 999.2 | +19.2 |
| 25 | 983.4 | 1009.3 | +25.8 |
| 26 | 994.0 | 1022.1 | +28.1 |
| 27 | 1057.0 | 1063.5 | +6.5 |
| 28 | 1096.5 | 1101.3 | +4.8 |
| 29 | 1168.8 | 1163.9 | -5.0 |
| 30 | 1183.8 | 1176.0 | -7.7 |
| 31 | 1195.1 | 1194.7 | -0.4 |
| 32 | 1235.1 | 1238.0 | +2.9 |
| 33 | 1248.3 | 1247.0 | -1.4 |
| 34 | 1290.2 | 1295.8 | +5.6 |
| 35 | 1381.3 | 1367.5 | -13.8 |
| 36 | 1402.6 | 1410.6 | +8.0 |
| 37 | 1427.5 | 1430.7 | +3.2 |
| 38 | 1482.3 | 1492.0 | +9.7 |
| 39 | 1504.0 | 1518.3 | +14.3 |
| 40 | 1559.7 | 1586.9 | +27.3 |
| 41 | 1619.6 | 1655.0 | +35.4 |
| 42 | 1651.4 | 1677.1 | +25.6 |
| 43 | 1678.3 | 1722.6 | +44.3 |
| 44 | 2654.1 | 2703.6 | +49.5 |
| 45 | 3179.6 | 3223.4 | +43.8 |
| 46 | 3183.9 | 3227.1 | +43.1 |
| 47 | 3191.6 | 3234.7 | +43.0 |
| 48 | 3200.7 | 3243.7 | +43.0 |
| 49 | 3206.5 | 3249.3 | +42.8 |
| 50 | 3214.7 | 3257.8 | +43.2 |
| 51 | 3222.0 | 3266.1 | +44.1 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-07 08:09:17 → 2026-10-07 08:52:27, 2590 s, peak 3.22 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest