benzene+NH2+CONH2 C7H8N2O
B_026a2accef · SMILES NC(=O)c1ccc(N)cc1 · InChIKey QIKYZXDTTPVVAC-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)
48 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 | 72.1 | 98.3 | +26.2 |
| 2 | 106.7 | 120.5 | +13.8 |
| 3 | 192.9 | 204.0 | +11.1 |
| 4 | 277.7 | 291.2 | +13.5 |
| 5 | 333.2 | 350.9 | +17.6 |
| 6 | 348.7 | 353.5 | +4.8 |
| 7 | 382.6 | 389.9 | +7.3 |
| 8 | 421.8 | 433.0 | +11.2 |
| 9 | 437.5 | 451.5 | +14.0 |
| 10 | 487.0 | 499.4 | +12.4 |
| 11 | 511.6 | 521.1 | +9.5 |
| 12 | 557.3 | 575.2 | +18.0 |
| 13 | 575.6 | 588.5 | +13.0 |
| 14 | 594.0 | 603.9 | +9.9 |
| 15 | 654.5 | 658.1 | +3.6 |
| 16 | 709.6 | 725.0 | +15.5 |
| 17 | 725.5 | 736.4 | +10.9 |
| 18 | 777.6 | 795.3 | +17.7 |
| 19 | 825.8 | 843.6 | +17.9 |
| 20 | 846.3 | 858.6 | +12.3 |
| 21 | 856.5 | 871.3 | +14.8 |
| 22 | 947.6 | 974.4 | +26.7 |
| 23 | 981.9 | 1004.7 | +22.8 |
| 24 | 1029.4 | 1034.5 | +5.2 |
| 25 | 1086.7 | 1099.5 | +12.8 |
| 26 | 1108.3 | 1123.7 | +15.4 |
| 27 | 1151.8 | 1158.3 | +6.6 |
| 28 | 1166.3 | 1168.4 | +2.1 |
| 29 | 1216.5 | 1214.4 | -2.2 |
| 30 | 1332.3 | 1329.0 | -3.3 |
| 31 | 1345.7 | 1344.7 | -1.0 |
| 32 | 1373.4 | 1360.4 | -13.0 |
| 33 | 1384.6 | 1404.3 | +19.7 |
| 34 | 1483.7 | 1497.2 | +13.6 |
| 35 | 1566.8 | 1584.5 | +17.8 |
| 36 | 1626.9 | 1658.9 | +32.0 |
| 37 | 1647.5 | 1666.5 | +18.9 |
| 38 | 1670.0 | 1696.9 | +26.9 |
| 39 | 1695.4 | 1717.9 | +22.5 |
| 40 | 1779.0 | 1810.8 | +31.8 |
| 41 | 3175.1 | 3219.4 | +44.3 |
| 42 | 3178.5 | 3222.4 | +44.0 |
| 43 | 3196.7 | 3241.4 | +44.7 |
| 44 | 3224.7 | 3268.1 | +43.4 |
| 45 | 3559.7 | 3607.2 | +47.6 |
| 46 | 3571.6 | 3620.8 | +49.1 |
| 47 | 3660.2 | 3709.2 | +49.0 |
| 48 | 3688.2 | 3737.9 | +49.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-27 10:09:06 → 2026-09-27 11:12:58, 3831 s, peak 2.93 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest