naphthalene+NH2+SH C10H9NS
B_031abf30e2 · SMILES Nc1ccc2ccccc2c1S · InChIKey BSZMQMCPMFBCJT-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 96.3 | 114.1 | +17.8 |
| 2 | 116.7 | 134.7 | +18.1 |
| 3 | 148.2 | 224.2 | +76.0 |
| 4 | 214.7 | 239.9 | +25.2 |
| 5 | 232.7 | 284.6 | +51.9 |
| 6 | 305.9 | 320.6 | +14.7 |
| 7 | 312.1 | 325.9 | +13.7 |
| 8 | 401.8 | 407.3 | +5.5 |
| 9 | 408.2 | 429.8 | +21.6 |
| 10 | 419.6 | 437.0 | +17.3 |
| 11 | 441.6 | 446.5 | +4.9 |
| 12 | 520.0 | 528.2 | +8.2 |
| 13 | 524.8 | 533.2 | +8.4 |
| 14 | 541.9 | 546.4 | +4.5 |
| 15 | 542.6 | 555.8 | +13.2 |
| 16 | 627.3 | 640.9 | +13.5 |
| 17 | 668.2 | 674.9 | +6.8 |
| 18 | 685.9 | 702.8 | +16.9 |
| 19 | 746.1 | 750.5 | +4.4 |
| 20 | 766.8 | 776.8 | +10.0 |
| 21 | 783.6 | 799.4 | +15.8 |
| 22 | 827.0 | 845.1 | +18.1 |
| 23 | 834.0 | 847.1 | +13.0 |
| 24 | 881.7 | 897.2 | +15.5 |
| 25 | 910.5 | 938.0 | +27.5 |
| 26 | 947.0 | 975.7 | +28.8 |
| 27 | 961.2 | 977.8 | +16.6 |
| 28 | 962.3 | 992.6 | +30.3 |
| 29 | 989.9 | 1018.0 | +28.1 |
| 30 | 1005.8 | 1021.1 | +15.4 |
| 31 | 1060.6 | 1070.5 | +9.8 |
| 32 | 1144.9 | 1155.1 | +10.2 |
| 33 | 1166.2 | 1170.8 | +4.6 |
| 34 | 1189.7 | 1179.7 | -10.0 |
| 35 | 1196.2 | 1200.8 | +4.7 |
| 36 | 1248.7 | 1241.6 | -7.1 |
| 37 | 1282.6 | 1290.4 | +7.8 |
| 38 | 1323.3 | 1323.8 | +0.5 |
| 39 | 1391.1 | 1397.4 | +6.4 |
| 40 | 1399.8 | 1408.5 | +8.8 |
| 41 | 1427.3 | 1427.9 | +0.6 |
| 42 | 1478.1 | 1493.1 | +15.0 |
| 43 | 1518.2 | 1534.7 | +16.4 |
| 44 | 1561.0 | 1589.0 | +28.0 |
| 45 | 1610.9 | 1645.0 | +34.1 |
| 46 | 1656.0 | 1678.2 | +22.2 |
| 47 | 1674.1 | 1703.5 | +29.4 |
| 48 | 1685.7 | 1723.8 | +38.1 |
| 49 | 2620.7 | 2671.3 | +50.6 |
| 50 | 3173.7 | 3218.3 | +44.5 |
| 51 | 3176.4 | 3220.0 | +43.6 |
| 52 | 3186.8 | 3230.4 | +43.5 |
| 53 | 3193.3 | 3237.3 | +44.0 |
| 54 | 3205.6 | 3248.8 | +43.2 |
| 55 | 3224.8 | 3270.1 | +45.3 |
| 56 | 3528.7 | 3580.3 | +51.6 |
| 57 | 3641.8 | 3693.1 | +51.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 11:43:23 → 2026-09-25 12:33:46, 3022 s, peak 4.01 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest