aza-pyrene-1+OCH3 C16H11NO
P3_6298fa7888 · SMILES COc1ccc2ccc3cncc4ccc1c2c34 · InChIKey FZNAEIMJGIJUFW-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
81 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 | 61.0 | 83.5 | +22.6 |
| 2 | 108.0 | 123.0 | +15.0 |
| 3 | 119.5 | 143.3 | +23.8 |
| 4 | 189.9 | 199.9 | +10.1 |
| 5 | 201.5 | 216.6 | +15.0 |
| 6 | 219.3 | 225.2 | +6.0 |
| 7 | 249.8 | 274.4 | +24.5 |
| 8 | 273.4 | 298.2 | +24.8 |
| 9 | 321.7 | 327.5 | +5.8 |
| 10 | 331.8 | 348.2 | +16.4 |
| 11 | 381.3 | 388.3 | +7.0 |
| 12 | 418.7 | 425.4 | +6.7 |
| 13 | 431.7 | 446.9 | +15.2 |
| 14 | 484.3 | 491.8 | +7.5 |
| 15 | 492.4 | 495.0 | +2.6 |
| 16 | 516.6 | 526.9 | +10.2 |
| 17 | 521.6 | 531.7 | +10.2 |
| 18 | 531.1 | 535.8 | +4.7 |
| 19 | 568.4 | 579.7 | +11.3 |
| 20 | 585.5 | 590.7 | +5.2 |
| 21 | 631.4 | 637.6 | +6.2 |
| 22 | 637.9 | 653.6 | +15.7 |
| 23 | 694.2 | 698.4 | +4.2 |
| 24 | 694.9 | 707.5 | +12.6 |
| 25 | 717.4 | 726.0 | +8.5 |
| 26 | 734.8 | 745.8 | +11.0 |
| 27 | 777.1 | 782.5 | +5.4 |
| 28 | 804.9 | 818.8 | +13.9 |
| 29 | 827.2 | 838.9 | +11.7 |
| 30 | 836.3 | 846.1 | +9.8 |
| 31 | 837.4 | 849.3 | +11.8 |
| 32 | 846.1 | 862.3 | +16.2 |
| 33 | 898.0 | 907.8 | +9.8 |
| 34 | 911.8 | 938.4 | +26.6 |
| 35 | 932.7 | 965.5 | +32.8 |
| 36 | 947.6 | 981.7 | +34.1 |
| 37 | 974.2 | 1007.3 | +33.1 |
| 38 | 983.8 | 1013.5 | +29.7 |
| 39 | 1008.0 | 1016.3 | +8.3 |
| 40 | 1063.2 | 1078.5 | +15.3 |
| 41 | 1139.1 | 1130.2 | -8.9 |
| 42 | 1150.8 | 1150.1 | -0.7 |
| 43 | 1175.7 | 1163.7 | -12.0 |
| 44 | 1184.2 | 1184.0 | -0.2 |
| 45 | 1184.9 | 1193.8 | +9.0 |
| 46 | 1189.5 | 1199.6 | +10.1 |
| 47 | 1207.5 | 1216.4 | +8.9 |
| 48 | 1232.2 | 1236.9 | +4.8 |
| 49 | 1265.6 | 1251.3 | -14.4 |
| 50 | 1280.6 | 1287.7 | +7.2 |
| 51 | 1294.0 | 1299.3 | +5.3 |
| 52 | 1301.4 | 1311.8 | +10.4 |
| 53 | 1334.4 | 1320.2 | -14.1 |
| 54 | 1372.6 | 1381.5 | +9.0 |
| 55 | 1401.8 | 1388.0 | -13.8 |
| 56 | 1431.2 | 1437.7 | +6.5 |
| 57 | 1439.9 | 1461.0 | +21.1 |
| 58 | 1463.1 | 1478.6 | +15.5 |
| 59 | 1477.2 | 1486.2 | +9.0 |
| 60 | 1499.6 | 1512.9 | +13.4 |
| 61 | 1502.4 | 1529.6 | +27.2 |
| 62 | 1504.5 | 1535.3 | +30.7 |
| 63 | 1521.6 | 1539.3 | +17.7 |
| 64 | 1533.3 | 1544.4 | +11.1 |
| 65 | 1559.6 | 1586.6 | +27.0 |
| 66 | 1591.8 | 1619.7 | +27.9 |
| 67 | 1631.6 | 1671.7 | +40.1 |
| 68 | 1640.9 | 1676.7 | +35.8 |
| 69 | 1653.5 | 1687.9 | +34.5 |
| 70 | 1682.8 | 1729.6 | +46.7 |
| 71 | 3029.6 | 3066.6 | +37.0 |
| 72 | 3091.3 | 3139.2 | +47.9 |
| 73 | 3157.6 | 3202.8 | +45.2 |
| 74 | 3161.1 | 3204.1 | +43.0 |
| 75 | 3162.3 | 3206.4 | +44.1 |
| 76 | 3178.7 | 3222.6 | +43.9 |
| 77 | 3187.6 | 3230.8 | +43.2 |
| 78 | 3188.3 | 3232.1 | +43.8 |
| 79 | 3198.9 | 3242.4 | +43.5 |
| 80 | 3227.1 | 3271.2 | +44.1 |
| 81 | 3232.0 | 3275.7 | +43.7 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
- Run: ubuntu-32gb-hel1-2, 2026-10-14 23:41:43 → 2026-10-15 02:37:53, 10570 s, peak 7.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest