benzene+NH2+CHO C7H7NO
B_1c8899b178 · SMILES Nc1ccc(C=O)cc1 · InChIKey VATYWCRQDJIRAI-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)
42 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 | 102.9 | 118.9 | +16.0 |
| 2 | 197.1 | 210.7 | +13.6 |
| 3 | 198.4 | 223.5 | +25.1 |
| 4 | 323.4 | 332.8 | +9.4 |
| 5 | 358.8 | 382.8 | +24.0 |
| 6 | 381.4 | 390.3 | +8.9 |
| 7 | 419.5 | 425.4 | +5.9 |
| 8 | 428.0 | 438.1 | +10.0 |
| 9 | 492.8 | 508.8 | +16.0 |
| 10 | 534.2 | 544.1 | +9.9 |
| 11 | 621.4 | 627.0 | +5.6 |
| 12 | 654.1 | 658.9 | +4.8 |
| 13 | 726.5 | 741.3 | +14.8 |
| 14 | 801.6 | 811.1 | +9.5 |
| 15 | 824.9 | 844.5 | +19.6 |
| 16 | 839.5 | 852.4 | +12.9 |
| 17 | 868.5 | 879.3 | +10.8 |
| 18 | 948.4 | 970.6 | +22.1 |
| 19 | 977.0 | 1006.5 | +29.5 |
| 20 | 1026.8 | 1033.9 | +7.2 |
| 21 | 1030.6 | 1054.6 | +24.0 |
| 22 | 1086.2 | 1103.7 | +17.4 |
| 23 | 1159.5 | 1161.8 | +2.2 |
| 24 | 1196.8 | 1201.1 | +4.2 |
| 25 | 1254.0 | 1269.5 | +15.5 |
| 26 | 1340.5 | 1338.6 | -1.8 |
| 27 | 1343.3 | 1352.7 | +9.4 |
| 28 | 1386.4 | 1365.4 | -21.0 |
| 29 | 1443.6 | 1449.8 | +6.2 |
| 30 | 1492.5 | 1507.5 | +14.9 |
| 31 | 1565.7 | 1585.2 | +19.6 |
| 32 | 1624.6 | 1656.7 | +32.1 |
| 33 | 1666.5 | 1696.7 | +30.2 |
| 34 | 1693.9 | 1717.4 | +23.4 |
| 35 | 1787.1 | 1820.1 | +33.0 |
| 36 | 2891.4 | 2942.8 | +51.4 |
| 37 | 3172.3 | 3215.9 | +43.6 |
| 38 | 3179.0 | 3222.8 | +43.8 |
| 39 | 3189.2 | 3233.1 | +43.8 |
| 40 | 3216.4 | 3259.5 | +43.1 |
| 41 | 3570.8 | 3617.3 | +46.6 |
| 42 | 3673.4 | 3721.8 | +48.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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-hel1-16, 2026-09-28 05:02:45 → 2026-09-28 05:19:00, 975 s, peak 2.41 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest