aza-pyrene-2+OH C15H9NO
P3_03c5f8c5cb · SMILES Oc1cc2ccc3ccnc4ccc(c1)c2c34 · InChIKey XVPVBYZELYZVKU-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 | 78.9 | 91.2 | +12.4 |
| 2 | 156.7 | 177.7 | +21.0 |
| 3 | 185.9 | 192.1 | +6.2 |
| 4 | 223.1 | 232.9 | +9.8 |
| 5 | 252.9 | 263.8 | +10.8 |
| 6 | 269.7 | 277.5 | +7.8 |
| 7 | 350.3 | 364.4 | +14.1 |
| 8 | 357.9 | 375.1 | +17.1 |
| 9 | 372.9 | 419.5 | +46.6 |
| 10 | 407.5 | 428.5 | +21.0 |
| 11 | 426.1 | 433.8 | +7.7 |
| 12 | 478.1 | 481.1 | +3.0 |
| 13 | 507.5 | 513.0 | +5.5 |
| 14 | 513.2 | 525.0 | +11.8 |
| 15 | 524.2 | 529.4 | +5.1 |
| 16 | 548.7 | 558.2 | +9.5 |
| 17 | 561.8 | 573.9 | +12.1 |
| 18 | 573.2 | 578.6 | +5.5 |
| 19 | 581.4 | 585.8 | +4.4 |
| 20 | 627.6 | 636.2 | +8.6 |
| 21 | 631.2 | 646.1 | +14.9 |
| 22 | 697.5 | 711.6 | +14.0 |
| 23 | 727.7 | 740.9 | +13.2 |
| 24 | 777.0 | 782.4 | +5.4 |
| 25 | 790.3 | 795.6 | +5.3 |
| 26 | 802.7 | 821.5 | +18.8 |
| 27 | 821.8 | 835.4 | +13.7 |
| 28 | 835.1 | 853.3 | +18.2 |
| 29 | 845.0 | 854.5 | +9.4 |
| 30 | 845.1 | 869.9 | +24.7 |
| 31 | 877.6 | 899.1 | +21.4 |
| 32 | 887.9 | 911.8 | +23.8 |
| 33 | 973.3 | 1003.5 | +30.2 |
| 34 | 980.2 | 1010.8 | +30.6 |
| 35 | 992.4 | 1013.8 | +21.4 |
| 36 | 1004.1 | 1018.3 | +14.3 |
| 37 | 1008.6 | 1022.5 | +14.0 |
| 38 | 1012.2 | 1024.7 | +12.4 |
| 39 | 1113.3 | 1116.3 | +2.9 |
| 40 | 1145.9 | 1143.4 | -2.6 |
| 41 | 1163.5 | 1158.4 | -5.1 |
| 42 | 1178.0 | 1167.6 | -10.4 |
| 43 | 1204.6 | 1206.8 | +2.2 |
| 44 | 1222.5 | 1226.7 | +4.3 |
| 45 | 1253.4 | 1270.0 | +16.6 |
| 46 | 1276.5 | 1282.6 | +6.1 |
| 47 | 1286.8 | 1296.6 | +9.8 |
| 48 | 1330.2 | 1302.4 | -27.8 |
| 49 | 1346.2 | 1358.3 | +12.1 |
| 50 | 1362.2 | 1373.2 | +11.0 |
| 51 | 1411.0 | 1397.6 | -13.4 |
| 52 | 1430.7 | 1437.1 | +6.4 |
| 53 | 1445.9 | 1460.7 | +14.8 |
| 54 | 1471.0 | 1493.8 | +22.8 |
| 55 | 1477.5 | 1500.9 | +23.4 |
| 56 | 1501.1 | 1526.6 | +25.5 |
| 57 | 1526.8 | 1561.4 | +34.6 |
| 58 | 1549.6 | 1577.1 | +27.5 |
| 59 | 1594.7 | 1624.8 | +30.1 |
| 60 | 1635.0 | 1676.7 | +41.7 |
| 61 | 1657.7 | 1690.2 | +32.5 |
| 62 | 1661.0 | 1693.6 | +32.7 |
| 63 | 1687.2 | 1737.7 | +50.5 |
| 64 | 3163.7 | 3208.0 | +44.3 |
| 65 | 3168.0 | 3212.0 | +44.0 |
| 66 | 3178.4 | 3222.3 | +43.9 |
| 67 | 3186.4 | 3230.1 | +43.7 |
| 68 | 3196.2 | 3240.5 | +44.3 |
| 69 | 3200.2 | 3243.7 | +43.5 |
| 70 | 3208.5 | 3251.3 | +42.8 |
| 71 | 3217.9 | 3261.5 | +43.6 |
| 72 | 3751.5 | 3790.5 | +38.9 |
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 06:55:36 → 2026-10-14 09:07:11, 7895 s, peak 6.22 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest