phenanthrene+NO2+ C14H9NO2
P3c_19eaf39036 · SMILES O=[N+]([O-])c1ccc2ccc3ccccc3c2c1 · InChIKey CPRHWWUDRYJODK-UHFFFAOYSA-N
Cheap level done
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 | 33.2 | 67.8 | +34.6 |
| 2 | 59.0 | 110.5 | +51.6 |
| 3 | 104.8 | 122.5 | +17.7 |
| 4 | 140.0 | 149.1 | +9.1 |
| 5 | 143.7 | 155.8 | +12.1 |
| 6 | 236.3 | 243.6 | +7.4 |
| 7 | 262.4 | 274.9 | +12.5 |
| 8 | 282.0 | 294.3 | +12.3 |
| 9 | 319.2 | 325.5 | +6.3 |
| 10 | 396.2 | 400.8 | +4.6 |
| 11 | 419.1 | 426.8 | +7.6 |
| 12 | 421.6 | 427.9 | +6.3 |
| 13 | 445.3 | 450.6 | +5.4 |
| 14 | 488.4 | 486.7 | -1.7 |
| 15 | 490.8 | 498.9 | +8.1 |
| 16 | 513.3 | 516.2 | +2.9 |
| 17 | 549.5 | 557.2 | +7.7 |
| 18 | 563.6 | 576.5 | +12.9 |
| 19 | 602.8 | 605.2 | +2.4 |
| 20 | 625.1 | 634.9 | +9.8 |
| 21 | 697.4 | 709.5 | +12.1 |
| 22 | 721.5 | 726.3 | +4.8 |
| 23 | 738.2 | 744.6 | +6.3 |
| 24 | 745.2 | 761.0 | +15.8 |
| 25 | 771.6 | 775.1 | +3.5 |
| 26 | 780.0 | 784.3 | +4.3 |
| 27 | 821.4 | 832.6 | +11.3 |
| 28 | 837.9 | 848.2 | +10.2 |
| 29 | 882.5 | 884.5 | +2.0 |
| 30 | 883.9 | 893.5 | +9.7 |
| 31 | 900.5 | 911.3 | +10.8 |
| 32 | 906.8 | 916.5 | +9.7 |
| 33 | 941.7 | 953.5 | +11.8 |
| 34 | 981.6 | 1001.3 | +19.7 |
| 35 | 995.1 | 1015.1 | +20.1 |
| 36 | 1007.1 | 1026.7 | +19.6 |
| 37 | 1020.6 | 1042.7 | +22.1 |
| 38 | 1036.1 | 1044.0 | +7.9 |
| 39 | 1063.7 | 1069.0 | +5.3 |
| 40 | 1103.1 | 1115.3 | +12.2 |
| 41 | 1134.3 | 1139.9 | +5.6 |
| 42 | 1155.4 | 1146.7 | -8.7 |
| 43 | 1169.0 | 1172.3 | +3.3 |
| 44 | 1194.7 | 1189.4 | -5.3 |
| 45 | 1241.1 | 1235.8 | -5.3 |
| 46 | 1254.6 | 1245.7 | -8.8 |
| 47 | 1289.5 | 1285.4 | -4.1 |
| 48 | 1308.5 | 1309.6 | +1.2 |
| 49 | 1325.1 | 1316.2 | -8.9 |
| 50 | 1356.0 | 1347.5 | -8.5 |
| 51 | 1382.8 | 1395.9 | +13.1 |
| 52 | 1406.3 | 1428.4 | +22.1 |
| 53 | 1431.8 | 1450.3 | +18.6 |
| 54 | 1462.8 | 1471.4 | +8.6 |
| 55 | 1471.4 | 1484.9 | +13.6 |
| 56 | 1475.7 | 1490.7 | +15.0 |
| 57 | 1540.0 | 1556.0 | +16.1 |
| 58 | 1559.7 | 1579.5 | +19.8 |
| 59 | 1568.3 | 1591.1 | +22.8 |
| 60 | 1593.3 | 1607.6 | +14.4 |
| 61 | 1614.5 | 1636.6 | +22.0 |
| 62 | 1646.5 | 1687.2 | +40.7 |
| 63 | 1669.1 | 1705.8 | +36.7 |
| 64 | 3209.7 | 3250.6 | +40.9 |
| 65 | 3212.9 | 3252.4 | +39.6 |
| 66 | 3218.3 | 3258.3 | +40.0 |
| 67 | 3220.3 | 3260.1 | +39.8 |
| 68 | 3223.3 | 3263.5 | +40.3 |
| 69 | 3233.9 | 3275.2 | +41.3 |
| 70 | 3240.5 | 3279.7 | +39.2 |
| 71 | 3261.1 | 3301.1 | +40.0 |
| 72 | 3261.6 | 3305.2 | +43.6 |
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, 2026-10-10 11:21:29 → 2026-10-10 15:54:43, 16393 s, peak 5.98 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest