benzene+NH2+OCH3 C7H9NO
B_13389872a4 · SMILES COc1ccc(N)cc1 · InChIKey BHAAPTBBJKJZER-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.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 | 77.9 | 87.4 | +9.5 |
| 2 | 155.6 | 167.8 | +12.2 |
| 3 | 232.3 | 239.7 | +7.4 |
| 4 | 239.3 | 240.6 | +1.3 |
| 5 | 256.6 | 277.0 | +20.3 |
| 6 | 368.4 | 375.7 | +7.3 |
| 7 | 371.5 | 384.8 | +13.3 |
| 8 | 424.2 | 435.6 | +11.4 |
| 9 | 430.6 | 437.3 | +6.7 |
| 10 | 524.0 | 534.5 | +10.5 |
| 11 | 532.5 | 538.2 | +5.7 |
| 12 | 657.0 | 661.0 | +4.0 |
| 13 | 670.4 | 686.6 | +16.2 |
| 14 | 715.6 | 734.7 | +19.1 |
| 15 | 756.7 | 764.8 | +8.1 |
| 16 | 808.2 | 830.1 | +21.9 |
| 17 | 834.4 | 854.9 | +20.5 |
| 18 | 858.5 | 868.6 | +10.2 |
| 19 | 910.3 | 941.1 | +30.8 |
| 20 | 935.7 | 964.8 | +29.1 |
| 21 | 1027.4 | 1034.2 | +6.8 |
| 22 | 1085.7 | 1106.3 | +20.6 |
| 23 | 1104.7 | 1118.2 | +13.6 |
| 24 | 1163.3 | 1159.2 | -4.0 |
| 25 | 1186.9 | 1188.6 | +1.7 |
| 26 | 1208.5 | 1210.2 | +1.7 |
| 27 | 1219.2 | 1220.8 | +1.6 |
| 28 | 1287.5 | 1296.7 | +9.3 |
| 29 | 1312.1 | 1316.4 | +4.3 |
| 30 | 1348.1 | 1346.2 | -1.9 |
| 31 | 1380.0 | 1369.2 | -10.8 |
| 32 | 1488.7 | 1500.5 | +11.8 |
| 33 | 1501.0 | 1507.1 | +6.1 |
| 34 | 1519.5 | 1522.6 | +3.1 |
| 35 | 1537.1 | 1543.4 | +6.3 |
| 36 | 1569.6 | 1585.7 | +16.0 |
| 37 | 1643.2 | 1676.4 | +33.2 |
| 38 | 1682.0 | 1707.0 | +25.1 |
| 39 | 1697.6 | 1729.6 | +32.0 |
| 40 | 3014.4 | 3051.2 | +36.8 |
| 41 | 3068.6 | 3117.7 | +49.1 |
| 42 | 3149.9 | 3193.2 | +43.3 |
| 43 | 3173.8 | 3218.5 | +44.7 |
| 44 | 3175.3 | 3219.7 | +44.3 |
| 45 | 3211.6 | 3254.9 | +43.3 |
| 46 | 3221.5 | 3266.5 | +45.0 |
| 47 | 3532.4 | 3581.8 | +49.3 |
| 48 | 3628.3 | 3678.9 | +50.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 23 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-hel1-18, 2026-09-27 05:48:20 → 2026-09-27 06:09:27, 1267 s, peak 2.61 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest