pyrene+Cl C16H9Cl
A2_93b01a9fe6 · SMILES Clc1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey DFVQWJMAJLJZAA-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 | 65.1 | 78.1 | +13.0 |
| 2 | 154.6 | 173.0 | +18.4 |
| 3 | 164.7 | 173.2 | +8.5 |
| 4 | 190.1 | 197.2 | +7.2 |
| 5 | 222.5 | 227.7 | +5.2 |
| 6 | 252.6 | 260.9 | +8.3 |
| 7 | 313.1 | 313.9 | +0.8 |
| 8 | 328.7 | 342.6 | +13.8 |
| 9 | 396.5 | 402.5 | +6.0 |
| 10 | 403.7 | 419.3 | +15.5 |
| 11 | 473.5 | 476.1 | +2.6 |
| 12 | 497.9 | 503.0 | +5.1 |
| 13 | 511.1 | 516.3 | +5.2 |
| 14 | 511.8 | 516.8 | +5.1 |
| 15 | 512.8 | 524.8 | +12.0 |
| 16 | 538.8 | 549.2 | +10.4 |
| 17 | 543.1 | 552.0 | +8.8 |
| 18 | 566.3 | 568.2 | +1.9 |
| 19 | 595.4 | 616.9 | +21.6 |
| 20 | 611.5 | 619.4 | +7.9 |
| 21 | 688.0 | 701.6 | +13.6 |
| 22 | 722.4 | 735.4 | +13.1 |
| 23 | 753.7 | 759.1 | +5.4 |
| 24 | 770.8 | 775.6 | +4.8 |
| 25 | 773.9 | 785.8 | +12.0 |
| 26 | 816.8 | 831.1 | +14.3 |
| 27 | 822.4 | 836.2 | +13.9 |
| 28 | 830.0 | 837.5 | +7.5 |
| 29 | 851.7 | 868.4 | +16.7 |
| 30 | 881.6 | 894.6 | +13.0 |
| 31 | 883.6 | 910.5 | +26.9 |
| 32 | 884.5 | 914.4 | +29.9 |
| 33 | 914.3 | 941.9 | +27.7 |
| 34 | 969.4 | 1002.1 | +32.7 |
| 35 | 975.1 | 1007.3 | +32.2 |
| 36 | 984.3 | 1010.1 | +25.8 |
| 37 | 999.6 | 1016.7 | +17.1 |
| 38 | 1014.7 | 1023.3 | +8.5 |
| 39 | 1107.9 | 1116.1 | +8.1 |
| 40 | 1136.0 | 1140.5 | +4.5 |
| 41 | 1138.1 | 1144.0 | +5.9 |
| 42 | 1179.2 | 1152.6 | -26.5 |
| 43 | 1186.2 | 1180.2 | -6.0 |
| 44 | 1213.2 | 1214.2 | +1.0 |
| 45 | 1233.8 | 1233.4 | -0.3 |
| 46 | 1267.1 | 1267.4 | +0.3 |
| 47 | 1278.6 | 1286.5 | +8.0 |
| 48 | 1285.2 | 1298.1 | +12.9 |
| 49 | 1358.1 | 1316.2 | -41.9 |
| 50 | 1363.9 | 1378.2 | +14.3 |
| 51 | 1411.9 | 1397.5 | -14.4 |
| 52 | 1422.2 | 1424.5 | +2.3 |
| 53 | 1443.5 | 1468.5 | +25.0 |
| 54 | 1463.8 | 1477.0 | +13.2 |
| 55 | 1472.6 | 1484.1 | +11.5 |
| 56 | 1496.2 | 1522.7 | +26.5 |
| 57 | 1510.6 | 1548.1 | +37.5 |
| 58 | 1544.4 | 1569.8 | +25.4 |
| 59 | 1605.8 | 1632.2 | +26.5 |
| 60 | 1635.3 | 1677.6 | +42.3 |
| 61 | 1645.7 | 1682.9 | +37.2 |
| 62 | 1660.4 | 1687.7 | +27.3 |
| 63 | 1686.0 | 1733.3 | +47.3 |
| 64 | 3179.4 | 3223.3 | +43.9 |
| 65 | 3179.9 | 3223.6 | +43.8 |
| 66 | 3181.2 | 3224.3 | +43.1 |
| 67 | 3188.3 | 3231.7 | +43.4 |
| 68 | 3197.8 | 3241.0 | +43.3 |
| 69 | 3199.4 | 3243.1 | +43.7 |
| 70 | 3207.1 | 3249.1 | +42.0 |
| 71 | 3214.5 | 3257.6 | +43.1 |
| 72 | 3215.8 | 3257.8 | +42.1 |
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 23:41:42 → 2026-10-04 02:00:37, 8335 s, peak 6.54 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest