aza-pyrene-3+SH C15H9NS
P3_2176a9ba15 · SMILES Sc1cc2cccc3ncc4cccc1c4c23 · InChIKey LPWVITJHRMQDKA-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 | 75.5 | 85.9 | +10.4 |
| 2 | 113.2 | 127.4 | +14.2 |
| 3 | 164.4 | 184.6 | +20.2 |
| 4 | 199.5 | 213.3 | +13.9 |
| 5 | 228.5 | 244.2 | +15.7 |
| 6 | 238.5 | 276.5 | +38.1 |
| 7 | 270.8 | 303.3 | +32.4 |
| 8 | 305.8 | 324.4 | +18.6 |
| 9 | 318.5 | 327.6 | +9.1 |
| 10 | 371.7 | 375.5 | +3.8 |
| 11 | 431.9 | 440.0 | +8.2 |
| 12 | 437.7 | 448.7 | +11.0 |
| 13 | 488.8 | 494.7 | +5.9 |
| 14 | 502.6 | 513.6 | +11.0 |
| 15 | 513.8 | 520.9 | +7.1 |
| 16 | 526.8 | 539.2 | +12.4 |
| 17 | 553.2 | 559.6 | +6.4 |
| 18 | 576.1 | 580.6 | +4.5 |
| 19 | 579.2 | 589.6 | +10.4 |
| 20 | 601.5 | 616.4 | +14.9 |
| 21 | 646.2 | 653.3 | +7.0 |
| 22 | 701.2 | 713.5 | +12.3 |
| 23 | 728.9 | 733.9 | +5.0 |
| 24 | 736.6 | 750.3 | +13.6 |
| 25 | 775.8 | 786.6 | +10.8 |
| 26 | 792.6 | 804.2 | +11.6 |
| 27 | 807.5 | 821.7 | +14.2 |
| 28 | 821.1 | 825.9 | +4.8 |
| 29 | 850.0 | 863.5 | +13.5 |
| 30 | 894.1 | 910.9 | +16.8 |
| 31 | 903.6 | 923.1 | +19.6 |
| 32 | 917.9 | 946.0 | +28.1 |
| 33 | 929.0 | 953.9 | +24.9 |
| 34 | 950.0 | 976.8 | +26.8 |
| 35 | 962.4 | 989.3 | +26.9 |
| 36 | 985.4 | 1014.2 | +28.8 |
| 37 | 986.2 | 1014.5 | +28.3 |
| 38 | 1013.1 | 1019.1 | +6.1 |
| 39 | 1021.5 | 1029.8 | +8.3 |
| 40 | 1095.2 | 1103.4 | +8.3 |
| 41 | 1120.3 | 1130.2 | +9.9 |
| 42 | 1141.7 | 1156.7 | +14.9 |
| 43 | 1195.4 | 1175.5 | -19.9 |
| 44 | 1207.7 | 1212.1 | +4.3 |
| 45 | 1239.2 | 1238.4 | -0.8 |
| 46 | 1252.2 | 1261.9 | +9.8 |
| 47 | 1270.7 | 1278.6 | +7.9 |
| 48 | 1287.4 | 1291.5 | +4.1 |
| 49 | 1343.8 | 1318.0 | -25.8 |
| 50 | 1347.7 | 1353.9 | +6.3 |
| 51 | 1404.3 | 1401.0 | -3.3 |
| 52 | 1418.6 | 1419.3 | +0.7 |
| 53 | 1445.5 | 1455.8 | +10.3 |
| 54 | 1451.3 | 1474.1 | +22.8 |
| 55 | 1459.7 | 1485.4 | +25.7 |
| 56 | 1483.8 | 1508.2 | +24.4 |
| 57 | 1527.6 | 1561.0 | +33.4 |
| 58 | 1538.7 | 1563.1 | +24.3 |
| 59 | 1605.5 | 1630.7 | +25.2 |
| 60 | 1633.0 | 1665.3 | +32.3 |
| 61 | 1639.4 | 1681.7 | +42.3 |
| 62 | 1654.6 | 1690.3 | +35.8 |
| 63 | 1666.2 | 1719.7 | +53.5 |
| 64 | 2649.7 | 2698.4 | +48.7 |
| 65 | 3139.0 | 3184.9 | +45.9 |
| 66 | 3186.0 | 3229.2 | +43.2 |
| 67 | 3187.2 | 3230.4 | +43.3 |
| 68 | 3199.6 | 3243.9 | +44.3 |
| 69 | 3202.2 | 3245.2 | +43.0 |
| 70 | 3203.6 | 3246.7 | +43.2 |
| 71 | 3221.5 | 3263.6 | +42.1 |
| 72 | 3222.7 | 3267.4 | +44.7 |
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, 2026-10-10 20:03:46 → 2026-10-10 22:29:53, 8766 s, peak 6.56 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest