pyrene+CHO C17H10O
A2_a748e707a3 · SMILES O=Cc1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey HCZHFOVHJWZHFP-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
78 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 | 59.0 | 71.3 | +12.3 |
| 2 | 121.7 | 143.3 | +21.6 |
| 3 | 155.7 | 165.0 | +9.3 |
| 4 | 157.4 | 170.2 | +12.8 |
| 5 | 202.6 | 212.8 | +10.1 |
| 6 | 226.3 | 231.4 | +5.1 |
| 7 | 262.9 | 271.6 | +8.8 |
| 8 | 319.3 | 322.1 | +2.8 |
| 9 | 331.8 | 339.8 | +8.0 |
| 10 | 378.1 | 384.9 | +6.9 |
| 11 | 406.2 | 420.5 | +14.4 |
| 12 | 465.6 | 470.4 | +4.8 |
| 13 | 488.9 | 493.7 | +4.8 |
| 14 | 506.0 | 512.0 | +6.0 |
| 15 | 513.0 | 524.2 | +11.1 |
| 16 | 526.3 | 532.2 | +5.9 |
| 17 | 534.4 | 544.8 | +10.3 |
| 18 | 544.9 | 550.3 | +5.5 |
| 19 | 565.5 | 567.9 | +2.4 |
| 20 | 598.7 | 611.4 | +12.7 |
| 21 | 612.3 | 618.8 | +6.5 |
| 22 | 691.4 | 703.6 | +12.3 |
| 23 | 700.4 | 706.6 | +6.2 |
| 24 | 727.3 | 740.4 | +13.1 |
| 25 | 769.0 | 773.5 | +4.4 |
| 26 | 775.0 | 785.0 | +9.9 |
| 27 | 796.2 | 801.4 | +5.1 |
| 28 | 821.8 | 832.3 | +10.6 |
| 29 | 828.2 | 840.0 | +11.8 |
| 30 | 831.7 | 843.5 | +11.8 |
| 31 | 856.0 | 870.5 | +14.5 |
| 32 | 896.8 | 915.7 | +18.9 |
| 33 | 910.9 | 938.2 | +27.4 |
| 34 | 928.6 | 958.5 | +29.9 |
| 35 | 971.6 | 999.1 | +27.5 |
| 36 | 977.2 | 1002.9 | +25.7 |
| 37 | 987.0 | 1011.2 | +24.2 |
| 38 | 988.8 | 1015.8 | +27.0 |
| 39 | 1005.7 | 1017.8 | +12.1 |
| 40 | 1013.9 | 1023.2 | +9.3 |
| 41 | 1030.9 | 1049.1 | +18.3 |
| 42 | 1111.1 | 1121.1 | +10.0 |
| 43 | 1139.0 | 1145.3 | +6.3 |
| 44 | 1163.1 | 1157.5 | -5.6 |
| 45 | 1185.8 | 1172.4 | -13.4 |
| 46 | 1189.1 | 1196.3 | +7.2 |
| 47 | 1213.5 | 1217.8 | +4.3 |
| 48 | 1236.3 | 1237.9 | +1.5 |
| 49 | 1268.4 | 1271.4 | +3.0 |
| 50 | 1276.9 | 1287.5 | +10.6 |
| 51 | 1315.3 | 1323.5 | +8.1 |
| 52 | 1364.2 | 1331.3 | -32.9 |
| 53 | 1367.3 | 1378.6 | +11.2 |
| 54 | 1407.9 | 1404.0 | -3.9 |
| 55 | 1420.8 | 1418.5 | -2.3 |
| 56 | 1445.2 | 1452.6 | +7.4 |
| 57 | 1450.8 | 1470.3 | +19.5 |
| 58 | 1464.9 | 1481.3 | +16.4 |
| 59 | 1476.6 | 1493.7 | +17.1 |
| 60 | 1502.1 | 1526.9 | +24.8 |
| 61 | 1516.8 | 1550.5 | +33.7 |
| 62 | 1544.5 | 1570.7 | +26.1 |
| 63 | 1615.7 | 1642.6 | +26.9 |
| 64 | 1634.7 | 1675.7 | +41.0 |
| 65 | 1653.3 | 1687.7 | +34.4 |
| 66 | 1660.4 | 1693.5 | +33.1 |
| 67 | 1684.8 | 1733.6 | +48.8 |
| 68 | 1798.7 | 1832.6 | +33.9 |
| 69 | 2907.3 | 2958.2 | +50.9 |
| 70 | 3174.3 | 3218.4 | +44.2 |
| 71 | 3179.4 | 3223.3 | +43.9 |
| 72 | 3181.3 | 3224.9 | +43.6 |
| 73 | 3183.6 | 3226.3 | +42.7 |
| 74 | 3189.0 | 3232.5 | +43.5 |
| 75 | 3199.0 | 3242.5 | +43.5 |
| 76 | 3201.6 | 3245.4 | +43.8 |
| 77 | 3206.8 | 3249.8 | +42.9 |
| 78 | 3210.8 | 3253.0 | +42.2 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-04 10:44:15 → 2026-10-04 13:27:12, 9776 s, peak 7.09 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest