phenazine+vinyl C14H10N2
A2_330b4d6d8d · SMILES C=Cc1cccc2nc3ccccc3nc12 · InChIKey QHCNQGTWDLBFHJ-UHFFFAOYSA-N
Cheap level done imaginary mode confirmed
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)
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 | -34.4 | 79.1 | +113.4 |
| 2 | 86.9 | 100.3 | +13.4 |
| 3 | 94.9 | 108.9 | +14.0 |
| 4 | 159.5 | 166.0 | +6.5 |
| 5 | 192.4 | 201.3 | +8.8 |
| 6 | 254.9 | 268.2 | +13.3 |
| 7 | 291.6 | 295.9 | +4.3 |
| 8 | 292.4 | 299.8 | +7.4 |
| 9 | 357.3 | 363.9 | +6.6 |
| 10 | 413.6 | 416.4 | +2.9 |
| 11 | 414.2 | 426.9 | +12.6 |
| 12 | 495.5 | 509.7 | +14.2 |
| 13 | 500.1 | 511.1 | +11.0 |
| 14 | 508.8 | 515.3 | +6.5 |
| 15 | 536.3 | 545.8 | +9.6 |
| 16 | 540.4 | 549.0 | +8.6 |
| 17 | 582.9 | 586.5 | +3.7 |
| 18 | 586.3 | 599.9 | +13.5 |
| 19 | 622.1 | 625.6 | +3.4 |
| 20 | 669.8 | 673.5 | +3.8 |
| 21 | 716.0 | 724.5 | +8.5 |
| 22 | 717.5 | 728.5 | +11.0 |
| 23 | 772.3 | 782.1 | +9.9 |
| 24 | 785.7 | 796.9 | +11.2 |
| 25 | 798.7 | 809.6 | +11.0 |
| 26 | 804.2 | 813.8 | +9.6 |
| 27 | 856.5 | 873.9 | +17.4 |
| 28 | 873.0 | 874.4 | +1.4 |
| 29 | 888.3 | 908.1 | +19.8 |
| 30 | 926.3 | 938.2 | +12.0 |
| 31 | 929.4 | 950.4 | +21.0 |
| 32 | 931.9 | 967.1 | +35.2 |
| 33 | 976.5 | 1008.5 | +32.0 |
| 34 | 990.2 | 1016.4 | +26.2 |
| 35 | 1003.5 | 1030.9 | +27.4 |
| 36 | 1024.2 | 1032.6 | +8.5 |
| 37 | 1030.0 | 1042.9 | +12.8 |
| 38 | 1051.8 | 1058.6 | +6.8 |
| 39 | 1060.0 | 1073.9 | +13.8 |
| 40 | 1119.7 | 1101.5 | -18.3 |
| 41 | 1162.2 | 1128.7 | -33.5 |
| 42 | 1168.1 | 1168.9 | +0.8 |
| 43 | 1196.4 | 1196.5 | +0.1 |
| 44 | 1244.3 | 1227.6 | -16.7 |
| 45 | 1266.3 | 1265.0 | -1.2 |
| 46 | 1301.5 | 1311.2 | +9.7 |
| 47 | 1319.7 | 1331.2 | +11.6 |
| 48 | 1331.4 | 1341.2 | +9.8 |
| 49 | 1352.5 | 1367.7 | +15.3 |
| 50 | 1385.8 | 1397.7 | +11.9 |
| 51 | 1415.0 | 1425.8 | +10.9 |
| 52 | 1438.0 | 1457.8 | +19.8 |
| 53 | 1464.2 | 1480.2 | +16.1 |
| 54 | 1483.8 | 1491.3 | +7.5 |
| 55 | 1515.9 | 1539.7 | +23.8 |
| 56 | 1527.5 | 1548.8 | +21.3 |
| 57 | 1572.6 | 1610.2 | +37.6 |
| 58 | 1581.6 | 1628.4 | +46.8 |
| 59 | 1606.8 | 1644.9 | +38.1 |
| 60 | 1655.5 | 1691.6 | +36.1 |
| 61 | 1683.8 | 1719.2 | +35.4 |
| 62 | 1707.3 | 1739.2 | +31.9 |
| 63 | 3166.1 | 3205.3 | +39.2 |
| 64 | 3190.3 | 3233.0 | +42.7 |
| 65 | 3191.1 | 3234.3 | +43.2 |
| 66 | 3202.4 | 3245.2 | +42.8 |
| 67 | 3205.9 | 3250.1 | +44.2 |
| 68 | 3209.1 | 3255.3 | +46.1 |
| 69 | 3216.5 | 3259.9 | +43.4 |
| 70 | 3221.0 | 3264.2 | +43.2 |
| 71 | 3222.1 | 3265.4 | +43.2 |
| 72 | 3245.3 | 3289.6 | +44.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 32 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-10, 2026-09-22 04:04:17 → 2026-09-22 05:35:20, 5463 s, peak 5.85 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest