benzothiophene+CONH2 C9H7NOS
B_0bc36211ee · SMILES NC(=O)c1csc2ccccc12 · InChIKey QXJDOADTRZGPJZ-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)
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 | 63.0 | 89.3 | +26.3 |
| 2 | 113.7 | 125.1 | +11.4 |
| 3 | 165.1 | 174.3 | +9.3 |
| 4 | 205.0 | 220.2 | +15.3 |
| 5 | 225.1 | 237.6 | +12.5 |
| 6 | 320.0 | 326.9 | +6.9 |
| 7 | 375.8 | 380.4 | +4.6 |
| 8 | 410.5 | 421.3 | +10.8 |
| 9 | 429.1 | 437.6 | +8.5 |
| 10 | 447.8 | 457.4 | +9.6 |
| 11 | 482.0 | 496.4 | +14.4 |
| 12 | 507.4 | 515.2 | +7.8 |
| 13 | 538.0 | 551.5 | +13.4 |
| 14 | 581.2 | 588.2 | +7.0 |
| 15 | 605.1 | 618.4 | +13.3 |
| 16 | 656.8 | 665.5 | +8.7 |
| 17 | 716.3 | 725.4 | +9.1 |
| 18 | 734.9 | 752.0 | +17.2 |
| 19 | 759.9 | 770.9 | +10.9 |
| 20 | 767.7 | 777.5 | +9.8 |
| 21 | 783.2 | 798.2 | +15.0 |
| 22 | 822.9 | 852.2 | +29.2 |
| 23 | 859.6 | 878.2 | +18.7 |
| 24 | 877.5 | 893.2 | +15.7 |
| 25 | 954.2 | 981.6 | +27.4 |
| 26 | 994.9 | 1022.4 | +27.4 |
| 27 | 1012.2 | 1023.7 | +11.5 |
| 28 | 1052.2 | 1062.8 | +10.6 |
| 29 | 1079.7 | 1094.4 | +14.7 |
| 30 | 1111.8 | 1127.1 | +15.3 |
| 31 | 1161.4 | 1168.9 | +7.5 |
| 32 | 1187.3 | 1186.3 | -1.0 |
| 33 | 1208.6 | 1212.3 | +3.7 |
| 34 | 1292.4 | 1298.2 | +5.8 |
| 35 | 1324.0 | 1333.7 | +9.6 |
| 36 | 1365.8 | 1340.8 | -25.0 |
| 37 | 1412.1 | 1443.0 | +30.9 |
| 38 | 1473.0 | 1486.0 | +13.0 |
| 39 | 1506.0 | 1528.1 | +22.1 |
| 40 | 1557.6 | 1588.3 | +30.7 |
| 41 | 1613.5 | 1648.1 | +34.6 |
| 42 | 1644.6 | 1663.1 | +18.5 |
| 43 | 1651.2 | 1691.3 | +40.1 |
| 44 | 1778.8 | 1811.1 | +32.3 |
| 45 | 3188.2 | 3231.1 | +42.9 |
| 46 | 3200.3 | 3243.2 | +42.8 |
| 47 | 3211.4 | 3254.1 | +42.7 |
| 48 | 3246.5 | 3289.9 | +43.4 |
| 49 | 3260.3 | 3303.8 | +43.5 |
| 50 | 3573.2 | 3621.6 | +48.4 |
| 51 | 3691.9 | 3740.9 | +49.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 11 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-27 21:34:04 → 2026-09-27 22:20:13, 2768 s, peak 3.83 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest