phenanthridine+CH3 C14H11N
A2_1c29b66c9d · SMILES Cc1ccc2cnc3ccccc3c2c1 · InChIKey DWWFVBWGMXKEMS-UHFFFAOYSA-N
Cheap level done
analytic Hessian
finite-difference Hessian was noisy → release uses the analytic Hessian. 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. In the released training set this molecule carries the analytic Hessian instead of the finite-difference one.imaginary mode healed
imaginary mode healed by the analytic Hessian. The finite-difference Hessian showed an imaginary frequency that the analytic Hessian does not: numerical noise, not a saddle point.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | 71.3 | -51.6 | -122.9 |
| 2 | 82.3 | 99.0 | +16.7 |
| 3 | 101.1 | 118.8 | +17.7 |
| 4 | 180.1 | 188.7 | +8.7 |
| 5 | 191.4 | 195.4 | +4.0 |
| 6 | 250.2 | 265.4 | +15.2 |
| 7 | 295.9 | 304.8 | +8.8 |
| 8 | 339.4 | 342.4 | +2.9 |
| 9 | 407.4 | 411.1 | +3.7 |
| 10 | 432.0 | 447.2 | +15.2 |
| 11 | 442.5 | 455.5 | +13.0 |
| 12 | 460.3 | 464.4 | +4.1 |
| 13 | 486.2 | 492.4 | +6.2 |
| 14 | 519.2 | 530.8 | +11.6 |
| 15 | 543.3 | 547.5 | +4.2 |
| 16 | 585.6 | 597.1 | +11.5 |
| 17 | 617.6 | 633.2 | +15.7 |
| 18 | 637.3 | 641.3 | +4.0 |
| 19 | 696.5 | 701.8 | +5.3 |
| 20 | 733.7 | 740.1 | +6.4 |
| 21 | 734.0 | 751.1 | +17.1 |
| 22 | 778.9 | 791.7 | +12.8 |
| 23 | 792.3 | 799.5 | +7.2 |
| 24 | 807.2 | 824.1 | +16.8 |
| 25 | 826.8 | 847.3 | +20.5 |
| 26 | 886.0 | 904.6 | +18.6 |
| 27 | 890.0 | 907.9 | +17.9 |
| 28 | 893.4 | 913.4 | +20.1 |
| 29 | 915.7 | 925.9 | +10.2 |
| 30 | 947.1 | 978.0 | +30.9 |
| 31 | 958.3 | 990.0 | +31.7 |
| 32 | 974.7 | 1008.8 | +34.1 |
| 33 | 991.8 | 1020.9 | +29.0 |
| 34 | 1017.2 | 1022.5 | +5.3 |
| 35 | 1060.0 | 1068.1 | +8.1 |
| 36 | 1066.6 | 1073.7 | +7.1 |
| 37 | 1075.5 | 1084.1 | +8.5 |
| 38 | 1132.7 | 1132.3 | -0.4 |
| 39 | 1178.8 | 1175.0 | -3.8 |
| 40 | 1185.6 | 1183.5 | -2.2 |
| 41 | 1214.5 | 1224.7 | +10.3 |
| 42 | 1228.6 | 1228.0 | -0.6 |
| 43 | 1261.9 | 1270.4 | +8.5 |
| 44 | 1279.3 | 1290.8 | +11.5 |
| 45 | 1311.4 | 1315.3 | +3.9 |
| 46 | 1328.5 | 1326.2 | -2.2 |
| 47 | 1372.2 | 1361.9 | -10.3 |
| 48 | 1401.2 | 1398.2 | -3.0 |
| 49 | 1437.3 | 1449.1 | +11.8 |
| 50 | 1443.5 | 1454.4 | +11.0 |
| 51 | 1457.5 | 1473.2 | +15.7 |
| 52 | 1461.3 | 1477.1 | +15.8 |
| 53 | 1506.0 | 1514.9 | +9.0 |
| 54 | 1513.2 | 1521.4 | +8.2 |
| 55 | 1522.7 | 1530.7 | +8.0 |
| 56 | 1549.4 | 1574.2 | +24.8 |
| 57 | 1572.4 | 1599.3 | +26.9 |
| 58 | 1620.7 | 1654.7 | +34.0 |
| 59 | 1649.2 | 1685.3 | +36.2 |
| 60 | 1668.1 | 1707.6 | +39.4 |
| 61 | 1678.5 | 1721.4 | +42.8 |
| 62 | 3043.3 | 3078.4 | +35.1 |
| 63 | 3094.8 | 3145.2 | +50.4 |
| 64 | 3129.3 | 3176.2 | +46.9 |
| 65 | 3134.7 | 3180.3 | +45.6 |
| 66 | 3176.9 | 3220.4 | +43.6 |
| 67 | 3185.2 | 3228.5 | +43.3 |
| 68 | 3193.5 | 3237.1 | +43.6 |
| 69 | 3195.3 | 3239.9 | +44.6 |
| 70 | 3202.3 | 3246.3 | +44.0 |
| 71 | 3213.1 | 3258.0 | +44.9 |
| 72 | 3219.4 | 3262.3 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 147 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-10, 2026-09-20 22:15:54 → 2026-09-20 23:41:38, 5143 s, peak 5.8 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest