aza-pyrene-2+ethynyl C17H9N
P3_2b83793839 · SMILES C#Cc1ccc2ccc3ccnc4ccc1c2c34 · InChIKey ORKDZPZLDZLHFQ-UHFFFAOYSA-N
Cheap level done
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 | 68.8 | 87.7 | +18.9 |
| 2 | 107.7 | 117.8 | +10.0 |
| 3 | 131.8 | 152.0 | +20.2 |
| 4 | 177.6 | 194.6 | +17.0 |
| 5 | 216.4 | 223.4 | +6.9 |
| 6 | 262.2 | 274.0 | +11.8 |
| 7 | 271.1 | 284.3 | +13.2 |
| 8 | 348.1 | 360.0 | +11.9 |
| 9 | 375.4 | 378.9 | +3.5 |
| 10 | 393.2 | 411.3 | +18.0 |
| 11 | 423.6 | 425.9 | +2.3 |
| 12 | 470.2 | 481.6 | +11.4 |
| 13 | 472.4 | 483.3 | +11.0 |
| 14 | 504.6 | 512.5 | +7.8 |
| 15 | 511.9 | 523.6 | +11.8 |
| 16 | 521.8 | 524.6 | +2.8 |
| 17 | 528.5 | 537.8 | +9.3 |
| 18 | 556.5 | 584.2 | +27.7 |
| 19 | 575.0 | 594.1 | +19.1 |
| 20 | 586.9 | 633.1 | +46.2 |
| 21 | 625.7 | 649.8 | +24.1 |
| 22 | 635.7 | 657.2 | +21.5 |
| 23 | 644.1 | 688.5 | +44.5 |
| 24 | 683.9 | 696.4 | +12.5 |
| 25 | 709.7 | 722.5 | +12.8 |
| 26 | 718.1 | 723.2 | +5.1 |
| 27 | 740.6 | 752.8 | +12.2 |
| 28 | 777.7 | 783.9 | +6.2 |
| 29 | 806.9 | 822.9 | +15.9 |
| 30 | 833.2 | 848.4 | +15.2 |
| 31 | 845.9 | 853.2 | +7.3 |
| 32 | 850.6 | 866.4 | +15.7 |
| 33 | 862.8 | 877.4 | +14.5 |
| 34 | 882.0 | 900.0 | +18.0 |
| 35 | 900.6 | 910.5 | +9.9 |
| 36 | 958.3 | 985.8 | +27.5 |
| 37 | 977.6 | 1001.5 | +23.9 |
| 38 | 983.8 | 1003.2 | +19.5 |
| 39 | 993.8 | 1016.6 | +22.8 |
| 40 | 1000.1 | 1030.1 | +29.9 |
| 41 | 1076.4 | 1083.8 | +7.4 |
| 42 | 1128.6 | 1132.7 | +4.1 |
| 43 | 1147.5 | 1147.0 | -0.5 |
| 44 | 1170.7 | 1160.9 | -9.8 |
| 45 | 1180.9 | 1174.2 | -6.8 |
| 46 | 1210.7 | 1213.2 | +2.5 |
| 47 | 1253.9 | 1251.8 | -2.2 |
| 48 | 1263.0 | 1274.0 | +11.0 |
| 49 | 1275.2 | 1281.8 | +6.6 |
| 50 | 1287.1 | 1295.7 | +8.6 |
| 51 | 1319.3 | 1300.9 | -18.4 |
| 52 | 1364.3 | 1367.4 | +3.0 |
| 53 | 1384.6 | 1382.1 | -2.5 |
| 54 | 1423.3 | 1430.9 | +7.6 |
| 55 | 1432.2 | 1449.5 | +17.3 |
| 56 | 1461.2 | 1472.5 | +11.3 |
| 57 | 1464.8 | 1486.8 | +22.0 |
| 58 | 1500.2 | 1526.8 | +26.6 |
| 59 | 1529.0 | 1562.3 | +33.3 |
| 60 | 1546.5 | 1576.3 | +29.7 |
| 61 | 1580.0 | 1607.9 | +27.9 |
| 62 | 1608.2 | 1648.8 | +40.6 |
| 63 | 1641.3 | 1680.9 | +39.5 |
| 64 | 1658.5 | 1689.6 | +31.1 |
| 65 | 1679.4 | 1725.6 | +46.1 |
| 66 | 2213.0 | 2252.3 | +39.3 |
| 67 | 3169.4 | 3213.6 | +44.2 |
| 68 | 3181.7 | 3225.3 | +43.7 |
| 69 | 3189.1 | 3231.9 | +42.9 |
| 70 | 3198.9 | 3243.0 | +44.2 |
| 71 | 3199.3 | 3244.0 | +44.8 |
| 72 | 3207.9 | 3251.3 | +43.4 |
| 73 | 3215.7 | 3258.2 | +42.5 |
| 74 | 3223.3 | 3265.9 | +42.6 |
| 75 | 3493.9 | 3528.6 | +34.8 |
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, 2026-10-12 04:01:12 → 2026-10-12 06:51:06, 10193 s, peak 6.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest