phenanthrene+Cl+ C14H9Cl
P3c_0a2c2f12b8 · SMILES Clc1ccc2ccc3ccccc3c2c1 · InChIKey BVFJTESUEYBUOL-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)
66 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 | 59.0 | 64.1 | +5.1 |
| 2 | 101.9 | 113.6 | +11.6 |
| 3 | 149.6 | 160.5 | +10.8 |
| 4 | 158.3 | 163.8 | +5.5 |
| 5 | 234.4 | 243.5 | +9.2 |
| 6 | 271.4 | 279.7 | +8.2 |
| 7 | 316.4 | 319.1 | +2.7 |
| 8 | 348.5 | 351.2 | +2.7 |
| 9 | 406.4 | 411.9 | +5.5 |
| 10 | 418.8 | 425.2 | +6.3 |
| 11 | 425.3 | 427.6 | +2.3 |
| 12 | 467.7 | 468.7 | +1.0 |
| 13 | 493.5 | 488.7 | -4.8 |
| 14 | 507.1 | 515.5 | +8.3 |
| 15 | 523.4 | 524.6 | +1.2 |
| 16 | 602.0 | 613.6 | +11.6 |
| 17 | 610.5 | 614.9 | +4.4 |
| 18 | 647.0 | 651.7 | +4.7 |
| 19 | 712.1 | 721.6 | +9.5 |
| 20 | 718.5 | 723.5 | +5.0 |
| 21 | 752.9 | 758.8 | +5.8 |
| 22 | 770.9 | 771.7 | +0.8 |
| 23 | 775.7 | 784.7 | +8.9 |
| 24 | 822.1 | 833.1 | +11.1 |
| 25 | 872.4 | 876.4 | +4.0 |
| 26 | 873.9 | 883.8 | +9.9 |
| 27 | 884.5 | 886.1 | +1.5 |
| 28 | 897.2 | 909.6 | +12.4 |
| 29 | 904.2 | 913.2 | +9.0 |
| 30 | 975.8 | 997.0 | +21.2 |
| 31 | 987.0 | 1008.5 | +21.5 |
| 32 | 1001.8 | 1023.4 | +21.6 |
| 33 | 1018.5 | 1036.0 | +17.4 |
| 34 | 1031.3 | 1047.7 | +16.4 |
| 35 | 1069.9 | 1075.4 | +5.5 |
| 36 | 1105.6 | 1112.2 | +6.6 |
| 37 | 1133.8 | 1140.2 | +6.3 |
| 38 | 1171.0 | 1170.1 | -0.9 |
| 39 | 1182.2 | 1181.1 | -1.1 |
| 40 | 1200.3 | 1193.4 | -6.9 |
| 41 | 1245.2 | 1245.1 | -0.1 |
| 42 | 1260.6 | 1250.8 | -9.8 |
| 43 | 1294.8 | 1292.7 | -2.1 |
| 44 | 1314.8 | 1303.2 | -11.7 |
| 45 | 1325.1 | 1325.0 | -0.1 |
| 46 | 1354.1 | 1350.1 | -4.0 |
| 47 | 1400.5 | 1394.1 | -6.4 |
| 48 | 1446.1 | 1453.2 | +7.1 |
| 49 | 1464.2 | 1479.9 | +15.8 |
| 50 | 1472.5 | 1488.2 | +15.6 |
| 51 | 1482.0 | 1492.8 | +10.8 |
| 52 | 1522.5 | 1549.2 | +26.8 |
| 53 | 1558.9 | 1566.3 | +7.5 |
| 54 | 1572.7 | 1596.4 | +23.7 |
| 55 | 1597.9 | 1611.3 | +13.5 |
| 56 | 1616.4 | 1624.8 | +8.5 |
| 57 | 1649.6 | 1692.5 | +42.9 |
| 58 | 3207.9 | 3249.3 | +41.4 |
| 59 | 3210.7 | 3250.7 | +40.1 |
| 60 | 3214.8 | 3255.6 | +40.8 |
| 61 | 3217.6 | 3258.1 | +40.5 |
| 62 | 3222.3 | 3263.1 | +40.7 |
| 63 | 3229.3 | 3271.1 | +41.8 |
| 64 | 3237.0 | 3276.8 | +39.9 |
| 65 | 3245.1 | 3284.9 | +39.9 |
| 66 | 3248.1 | 3291.2 | +43.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 10 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-09 00:24:25 → 2026-10-09 03:44:37, 12011 s, peak 5.19 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest