benzene+OCH3+CONH2 C8H9NO2
B_170b47dadd · SMILES COc1ccccc1C(N)=O · InChIKey MNWSGMTUGXNYHJ-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)
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 | 55.7 | 88.8 | +33.1 |
| 2 | 100.3 | 117.8 | +17.5 |
| 3 | 128.8 | 142.9 | +14.0 |
| 4 | 167.9 | 161.1 | -6.8 |
| 5 | 172.9 | 190.5 | +17.6 |
| 6 | 197.8 | 202.3 | +4.4 |
| 7 | 302.5 | 311.6 | +9.1 |
| 8 | 329.9 | 335.1 | +5.3 |
| 9 | 399.2 | 407.9 | +8.8 |
| 10 | 407.6 | 441.2 | +33.6 |
| 11 | 441.7 | 452.3 | +10.6 |
| 12 | 522.0 | 530.0 | +8.1 |
| 13 | 548.5 | 557.0 | +8.5 |
| 14 | 574.2 | 593.6 | +19.3 |
| 15 | 594.9 | 607.1 | +12.2 |
| 16 | 628.1 | 636.7 | +8.6 |
| 17 | 723.5 | 736.0 | +12.5 |
| 18 | 736.1 | 749.5 | +13.4 |
| 19 | 789.6 | 803.6 | +14.0 |
| 20 | 799.5 | 817.9 | +18.3 |
| 21 | 832.2 | 841.2 | +9.0 |
| 22 | 895.5 | 911.1 | +15.6 |
| 23 | 959.2 | 981.6 | +22.5 |
| 24 | 986.7 | 1015.5 | +28.8 |
| 25 | 1040.2 | 1060.1 | +19.9 |
| 26 | 1068.5 | 1078.4 | +9.9 |
| 27 | 1099.7 | 1113.2 | +13.5 |
| 28 | 1124.8 | 1137.0 | +12.2 |
| 29 | 1164.8 | 1171.8 | +7.0 |
| 30 | 1182.3 | 1181.6 | -0.7 |
| 31 | 1192.8 | 1188.5 | -4.3 |
| 32 | 1218.7 | 1224.8 | +6.2 |
| 33 | 1274.8 | 1289.6 | +14.8 |
| 34 | 1296.8 | 1293.5 | -3.3 |
| 35 | 1336.3 | 1316.4 | -19.9 |
| 36 | 1373.7 | 1399.1 | +25.4 |
| 37 | 1476.3 | 1483.5 | +7.3 |
| 38 | 1499.6 | 1510.5 | +10.9 |
| 39 | 1513.5 | 1521.3 | +7.8 |
| 40 | 1536.0 | 1542.4 | +6.4 |
| 41 | 1540.7 | 1554.7 | +14.0 |
| 42 | 1628.5 | 1655.7 | +27.2 |
| 43 | 1641.4 | 1665.5 | +24.1 |
| 44 | 1655.7 | 1693.7 | +38.1 |
| 45 | 1787.3 | 1820.0 | +32.7 |
| 46 | 3032.7 | 3069.7 | +37.1 |
| 47 | 3124.9 | 3169.4 | +44.5 |
| 48 | 3163.6 | 3209.6 | +46.0 |
| 49 | 3186.7 | 3229.9 | +43.1 |
| 50 | 3196.0 | 3239.7 | +43.7 |
| 51 | 3207.2 | 3250.3 | +43.2 |
| 52 | 3214.4 | 3257.4 | +43.0 |
| 53 | 3574.0 | 3622.6 | +48.6 |
| 54 | 3697.3 | 3746.1 | +48.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-28 11:57:24 → 2026-09-28 12:33:35, 2170 s, peak 3.51 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest