pyrene+OCH3 C17H12O
A2_76e1cd109e · SMILES COc1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey QETCSIRGOWNFJE-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
84 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 | 56.0 | 65.7 | +9.7 |
| 2 | 99.6 | 112.5 | +12.8 |
| 3 | 157.3 | 169.7 | +12.3 |
| 4 | 183.6 | 191.1 | +7.6 |
| 5 | 188.1 | 196.1 | +8.0 |
| 6 | 219.5 | 218.1 | -1.3 |
| 7 | 246.7 | 245.4 | -1.3 |
| 8 | 264.9 | 266.4 | +1.5 |
| 9 | 314.5 | 316.4 | +1.9 |
| 10 | 358.6 | 369.5 | +10.9 |
| 11 | 378.2 | 383.6 | +5.3 |
| 12 | 404.7 | 419.6 | +14.9 |
| 13 | 454.1 | 461.0 | +6.9 |
| 14 | 481.9 | 485.7 | +3.8 |
| 15 | 507.9 | 513.8 | +5.9 |
| 16 | 511.5 | 522.1 | +10.6 |
| 17 | 525.0 | 530.1 | +5.1 |
| 18 | 543.7 | 548.7 | +5.0 |
| 19 | 550.7 | 562.8 | +12.1 |
| 20 | 562.7 | 569.3 | +6.7 |
| 21 | 594.0 | 599.3 | +5.3 |
| 22 | 627.5 | 633.4 | +5.9 |
| 23 | 632.8 | 649.4 | +16.7 |
| 24 | 687.5 | 700.0 | +12.5 |
| 25 | 719.3 | 731.9 | +12.5 |
| 26 | 770.2 | 775.3 | +5.1 |
| 27 | 772.3 | 782.6 | +10.4 |
| 28 | 788.9 | 793.6 | +4.8 |
| 29 | 810.7 | 825.3 | +14.6 |
| 30 | 818.3 | 830.5 | +12.2 |
| 31 | 833.1 | 842.0 | +8.9 |
| 32 | 846.8 | 863.5 | +16.8 |
| 33 | 864.9 | 890.2 | +25.3 |
| 34 | 880.1 | 897.8 | +17.6 |
| 35 | 910.4 | 938.5 | +28.1 |
| 36 | 964.0 | 980.2 | +16.2 |
| 37 | 967.3 | 996.9 | +29.6 |
| 38 | 971.0 | 1005.1 | +34.2 |
| 39 | 979.8 | 1009.2 | +29.4 |
| 40 | 1001.0 | 1012.7 | +11.6 |
| 41 | 1013.6 | 1022.2 | +8.6 |
| 42 | 1089.5 | 1104.3 | +14.8 |
| 43 | 1115.7 | 1127.7 | +11.9 |
| 44 | 1138.0 | 1145.5 | +7.5 |
| 45 | 1170.8 | 1155.6 | -15.2 |
| 46 | 1184.8 | 1179.8 | -5.0 |
| 47 | 1185.1 | 1186.0 | +0.9 |
| 48 | 1202.5 | 1208.7 | +6.1 |
| 49 | 1212.5 | 1217.9 | +5.4 |
| 50 | 1230.5 | 1233.9 | +3.3 |
| 51 | 1239.3 | 1244.3 | +5.0 |
| 52 | 1270.2 | 1273.4 | +3.2 |
| 53 | 1278.8 | 1289.9 | +11.2 |
| 54 | 1333.0 | 1320.3 | -12.7 |
| 55 | 1362.9 | 1357.9 | -5.0 |
| 56 | 1369.4 | 1380.2 | +10.8 |
| 57 | 1422.8 | 1407.0 | -15.8 |
| 58 | 1428.9 | 1436.8 | +7.9 |
| 59 | 1448.3 | 1472.1 | +23.8 |
| 60 | 1465.4 | 1480.4 | +15.0 |
| 61 | 1479.8 | 1491.7 | +12.0 |
| 62 | 1492.6 | 1512.3 | +19.8 |
| 63 | 1514.7 | 1524.2 | +9.5 |
| 64 | 1517.5 | 1531.1 | +13.6 |
| 65 | 1520.9 | 1540.1 | +19.2 |
| 66 | 1535.0 | 1555.0 | +20.0 |
| 67 | 1547.0 | 1573.0 | +25.9 |
| 68 | 1618.8 | 1643.5 | +24.7 |
| 69 | 1636.4 | 1679.8 | +43.3 |
| 70 | 1657.8 | 1687.2 | +29.3 |
| 71 | 1660.3 | 1694.0 | +33.7 |
| 72 | 1684.1 | 1731.1 | +47.0 |
| 73 | 3024.5 | 3061.0 | +36.5 |
| 74 | 3083.6 | 3131.8 | +48.2 |
| 75 | 3156.4 | 3199.5 | +43.1 |
| 76 | 3174.2 | 3218.5 | +44.3 |
| 77 | 3176.0 | 3220.4 | +44.4 |
| 78 | 3178.3 | 3221.5 | +43.2 |
| 79 | 3184.9 | 3228.8 | +43.8 |
| 80 | 3193.7 | 3237.3 | +43.6 |
| 81 | 3195.3 | 3238.4 | +43.1 |
| 82 | 3204.1 | 3247.5 | +43.4 |
| 83 | 3207.6 | 3250.6 | +43.0 |
| 84 | 3217.3 | 3261.7 | +44.4 |
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, 2026-10-03 07:02:20 → 2026-10-03 10:07:52, 11132 s, peak 7.37 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest