phenanthrene+CH3 C15H12
A2_13eea56ee5 · SMILES Cc1ccc2ccc3ccccc3c2c1 · InChIKey GKYWZUBZZBHZKU-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)
75 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 | -31.0 | -102.3 |
| 2 | 78.5 | 93.4 | +14.9 |
| 3 | 103.4 | 121.2 | +17.7 |
| 4 | 178.6 | 184.2 | +5.7 |
| 5 | 193.3 | 196.9 | +3.6 |
| 6 | 244.2 | 258.0 | +13.8 |
| 7 | 295.6 | 302.4 | +6.9 |
| 8 | 339.7 | 343.8 | +4.1 |
| 9 | 401.7 | 406.5 | +4.8 |
| 10 | 417.6 | 430.8 | +13.2 |
| 11 | 441.1 | 451.7 | +10.6 |
| 12 | 456.2 | 460.1 | +3.9 |
| 13 | 476.9 | 482.2 | +5.3 |
| 14 | 520.9 | 531.4 | +10.5 |
| 15 | 536.2 | 540.0 | +3.7 |
| 16 | 565.6 | 574.2 | +8.6 |
| 17 | 607.8 | 623.7 | +15.8 |
| 18 | 641.5 | 645.1 | +3.7 |
| 19 | 698.6 | 702.7 | +4.1 |
| 20 | 724.4 | 736.5 | +12.1 |
| 21 | 730.9 | 737.1 | +6.1 |
| 22 | 759.0 | 771.7 | +12.7 |
| 23 | 778.7 | 787.0 | +8.2 |
| 24 | 800.0 | 814.9 | +14.9 |
| 25 | 810.2 | 827.8 | +17.6 |
| 26 | 853.5 | 869.3 | +15.8 |
| 27 | 880.6 | 899.6 | +19.0 |
| 28 | 888.2 | 902.1 | +13.9 |
| 29 | 890.8 | 911.3 | +20.4 |
| 30 | 906.2 | 915.9 | +9.7 |
| 31 | 943.9 | 976.5 | +32.6 |
| 32 | 958.9 | 993.0 | +34.2 |
| 33 | 972.3 | 1005.0 | +32.7 |
| 34 | 984.4 | 1016.3 | +31.9 |
| 35 | 1016.6 | 1021.1 | +4.5 |
| 36 | 1062.7 | 1070.0 | +7.3 |
| 37 | 1071.0 | 1077.6 | +6.7 |
| 38 | 1075.4 | 1085.6 | +10.2 |
| 39 | 1125.6 | 1132.0 | +6.3 |
| 40 | 1182.1 | 1166.5 | -15.7 |
| 41 | 1188.2 | 1186.1 | -2.1 |
| 42 | 1197.8 | 1198.8 | +1.0 |
| 43 | 1222.9 | 1226.4 | +3.5 |
| 44 | 1237.3 | 1237.0 | -0.3 |
| 45 | 1253.5 | 1259.1 | +5.6 |
| 46 | 1280.0 | 1288.3 | +8.4 |
| 47 | 1312.6 | 1318.3 | +5.7 |
| 48 | 1332.6 | 1336.7 | +4.1 |
| 49 | 1384.7 | 1365.9 | -18.7 |
| 50 | 1395.8 | 1395.4 | -0.3 |
| 51 | 1443.4 | 1454.8 | +11.4 |
| 52 | 1447.3 | 1461.4 | +14.1 |
| 53 | 1470.7 | 1482.1 | +11.4 |
| 54 | 1474.0 | 1487.5 | +13.5 |
| 55 | 1502.2 | 1515.9 | +13.7 |
| 56 | 1513.6 | 1516.0 | +2.4 |
| 57 | 1524.0 | 1531.6 | +7.6 |
| 58 | 1562.3 | 1587.9 | +25.7 |
| 59 | 1573.4 | 1599.4 | +26.0 |
| 60 | 1618.8 | 1651.9 | +33.1 |
| 61 | 1664.8 | 1693.1 | +28.3 |
| 62 | 1676.3 | 1716.6 | +40.3 |
| 63 | 1679.2 | 1724.1 | +44.9 |
| 64 | 3040.1 | 3075.5 | +35.4 |
| 65 | 3090.4 | 3141.1 | +50.7 |
| 66 | 3124.9 | 3171.9 | +47.0 |
| 67 | 3172.2 | 3216.3 | +44.1 |
| 68 | 3175.0 | 3219.1 | +44.0 |
| 69 | 3177.7 | 3221.0 | +43.3 |
| 70 | 3187.5 | 3231.1 | +43.6 |
| 71 | 3190.7 | 3234.5 | +43.8 |
| 72 | 3195.3 | 3238.5 | +43.2 |
| 73 | 3197.1 | 3243.8 | +46.7 |
| 74 | 3205.8 | 3249.3 | +43.6 |
| 75 | 3219.7 | 3265.8 | +46.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 122 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-hel1-9, 2026-09-20 23:26:25 → 2026-09-21 01:00:31, 5645 s, peak 6.05 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest