pyrene+Cl C16H9Cl
A2_c8e297718b · SMILES Clc1cc2cccc3ccc4cccc1c4c32 · InChIKey DBJDWEXAPDIHCN-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 | 77.4 | 87.5 | +10.1 |
| 2 | 118.0 | 132.6 | +14.6 |
| 3 | 162.8 | 178.9 | +16.0 |
| 4 | 215.2 | 221.3 | +6.1 |
| 5 | 237.0 | 241.2 | +4.2 |
| 6 | 261.1 | 270.6 | +9.6 |
| 7 | 310.9 | 320.2 | +9.2 |
| 8 | 320.2 | 323.5 | +3.4 |
| 9 | 375.2 | 379.6 | +4.4 |
| 10 | 421.6 | 429.7 | +8.1 |
| 11 | 426.3 | 437.5 | +11.2 |
| 12 | 486.9 | 491.7 | +4.9 |
| 13 | 500.9 | 512.0 | +11.1 |
| 14 | 508.4 | 513.3 | +4.9 |
| 15 | 522.0 | 533.0 | +10.9 |
| 16 | 557.4 | 563.2 | +5.8 |
| 17 | 580.7 | 588.5 | +7.8 |
| 18 | 584.3 | 590.8 | +6.5 |
| 19 | 590.5 | 604.8 | +14.4 |
| 20 | 648.3 | 653.3 | +5.1 |
| 21 | 682.4 | 696.8 | +14.4 |
| 22 | 718.6 | 723.5 | +4.8 |
| 23 | 733.3 | 747.3 | +14.1 |
| 24 | 776.4 | 781.6 | +5.3 |
| 25 | 779.5 | 790.7 | +11.2 |
| 26 | 787.6 | 800.8 | +13.1 |
| 27 | 822.1 | 829.4 | +7.2 |
| 28 | 837.0 | 851.9 | +14.9 |
| 29 | 849.1 | 864.4 | +15.3 |
| 30 | 881.9 | 896.1 | +14.2 |
| 31 | 888.3 | 911.0 | +22.8 |
| 32 | 908.6 | 938.6 | +30.0 |
| 33 | 921.4 | 948.3 | +27.0 |
| 34 | 969.7 | 1001.9 | +32.3 |
| 35 | 976.7 | 1008.4 | +31.7 |
| 36 | 984.4 | 1012.5 | +28.2 |
| 37 | 1004.2 | 1016.0 | +11.8 |
| 38 | 1014.0 | 1022.6 | +8.5 |
| 39 | 1105.6 | 1114.3 | +8.6 |
| 40 | 1129.0 | 1136.3 | +7.4 |
| 41 | 1138.6 | 1143.9 | +5.2 |
| 42 | 1179.8 | 1154.0 | -25.8 |
| 43 | 1206.0 | 1206.9 | +0.9 |
| 44 | 1210.6 | 1213.7 | +3.1 |
| 45 | 1245.1 | 1237.1 | -8.0 |
| 46 | 1249.8 | 1255.8 | +5.9 |
| 47 | 1272.6 | 1276.3 | +3.7 |
| 48 | 1279.7 | 1293.0 | +13.3 |
| 49 | 1342.7 | 1313.6 | -29.1 |
| 50 | 1360.9 | 1372.8 | +11.9 |
| 51 | 1408.8 | 1396.0 | -12.8 |
| 52 | 1419.2 | 1423.2 | +3.9 |
| 53 | 1441.5 | 1467.6 | +26.1 |
| 54 | 1466.9 | 1475.7 | +8.8 |
| 55 | 1472.0 | 1489.4 | +17.4 |
| 56 | 1485.3 | 1512.1 | +26.9 |
| 57 | 1531.2 | 1563.1 | +31.9 |
| 58 | 1548.1 | 1572.7 | +24.6 |
| 59 | 1612.8 | 1635.9 | +23.1 |
| 60 | 1635.0 | 1677.5 | +42.6 |
| 61 | 1649.5 | 1683.8 | +34.4 |
| 62 | 1656.5 | 1687.2 | +30.7 |
| 63 | 1682.3 | 1729.1 | +46.8 |
| 64 | 3178.6 | 3222.4 | +43.8 |
| 65 | 3182.2 | 3225.4 | +43.2 |
| 66 | 3184.0 | 3227.2 | +43.2 |
| 67 | 3189.7 | 3233.4 | +43.7 |
| 68 | 3196.9 | 3240.1 | +43.1 |
| 69 | 3202.8 | 3246.0 | +43.2 |
| 70 | 3206.8 | 3250.7 | +43.9 |
| 71 | 3214.3 | 3256.5 | +42.1 |
| 72 | 3231.3 | 3275.7 | +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, 2026-10-04 21:09:26 → 2026-10-04 23:32:23, 8577 s, peak 6.59 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest