pyrene+CH3 C17H12
A2_d132085db5 · SMILES Cc1cc2cccc3ccc4cccc1c4c32 · InChIKey IXAFAYIIDHDJHN-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
81 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 | 88.7 | 94.3 | +5.6 |
| 2 | 127.1 | 139.1 | +12.0 |
| 3 | 165.3 | 171.3 | +6.0 |
| 4 | 205.6 | 193.9 | -11.7 |
| 5 | 238.8 | 242.3 | +3.5 |
| 6 | 265.3 | 275.9 | +10.6 |
| 7 | 288.5 | 288.5 | +0.0 |
| 8 | 316.1 | 321.5 | +5.4 |
| 9 | 357.3 | 362.7 | +5.4 |
| 10 | 399.3 | 402.3 | +3.0 |
| 11 | 423.3 | 436.2 | +12.9 |
| 12 | 447.2 | 449.7 | +2.6 |
| 13 | 501.8 | 512.3 | +10.5 |
| 14 | 508.0 | 513.3 | +5.3 |
| 15 | 517.5 | 522.1 | +4.7 |
| 16 | 528.1 | 537.8 | +9.7 |
| 17 | 558.5 | 563.5 | +5.0 |
| 18 | 581.1 | 586.5 | +5.3 |
| 19 | 583.1 | 588.2 | +5.2 |
| 20 | 589.0 | 603.3 | +14.3 |
| 21 | 669.0 | 674.7 | +5.7 |
| 22 | 694.0 | 705.4 | +11.4 |
| 23 | 728.1 | 733.2 | +5.2 |
| 24 | 735.0 | 747.4 | +12.3 |
| 25 | 776.7 | 787.4 | +10.7 |
| 26 | 786.9 | 800.0 | +13.1 |
| 27 | 793.8 | 801.3 | +7.6 |
| 28 | 830.5 | 837.8 | +7.3 |
| 29 | 840.3 | 855.2 | +15.0 |
| 30 | 847.6 | 861.3 | +13.6 |
| 31 | 890.3 | 909.7 | +19.3 |
| 32 | 903.0 | 930.0 | +27.0 |
| 33 | 920.5 | 944.3 | +23.9 |
| 34 | 938.5 | 947.5 | +9.0 |
| 35 | 966.2 | 999.5 | +33.3 |
| 36 | 971.2 | 1005.3 | +34.1 |
| 37 | 980.3 | 1012.8 | +32.5 |
| 38 | 1014.6 | 1023.1 | +8.6 |
| 39 | 1041.4 | 1040.4 | -1.0 |
| 40 | 1065.2 | 1075.0 | +9.8 |
| 41 | 1078.6 | 1083.4 | +4.9 |
| 42 | 1104.5 | 1113.1 | +8.5 |
| 43 | 1129.8 | 1136.0 | +6.2 |
| 44 | 1173.7 | 1152.2 | -21.5 |
| 45 | 1183.1 | 1183.8 | +0.7 |
| 46 | 1210.1 | 1210.9 | +0.8 |
| 47 | 1215.7 | 1219.8 | +4.1 |
| 48 | 1252.3 | 1245.7 | -6.6 |
| 49 | 1262.9 | 1267.2 | +4.3 |
| 50 | 1276.0 | 1280.3 | +4.4 |
| 51 | 1295.7 | 1303.0 | +7.3 |
| 52 | 1350.1 | 1328.2 | -21.9 |
| 53 | 1362.8 | 1372.3 | +9.5 |
| 54 | 1414.8 | 1397.7 | -17.1 |
| 55 | 1424.1 | 1431.7 | +7.5 |
| 56 | 1441.7 | 1449.8 | +8.1 |
| 57 | 1448.9 | 1471.6 | +22.8 |
| 58 | 1470.4 | 1477.4 | +7.0 |
| 59 | 1473.7 | 1491.9 | +18.2 |
| 60 | 1489.6 | 1514.1 | +24.5 |
| 61 | 1512.7 | 1516.3 | +3.5 |
| 62 | 1525.8 | 1536.2 | +10.4 |
| 63 | 1541.5 | 1569.7 | +28.2 |
| 64 | 1549.6 | 1575.3 | +25.6 |
| 65 | 1616.7 | 1641.1 | +24.4 |
| 66 | 1638.4 | 1678.3 | +39.9 |
| 67 | 1649.8 | 1686.8 | +37.0 |
| 68 | 1666.4 | 1695.0 | +28.6 |
| 69 | 1686.0 | 1733.0 | +47.0 |
| 70 | 3038.3 | 3074.7 | +36.4 |
| 71 | 3087.6 | 3139.1 | +51.5 |
| 72 | 3129.1 | 3176.5 | +47.4 |
| 73 | 3171.1 | 3216.3 | +45.2 |
| 74 | 3174.7 | 3219.0 | +44.3 |
| 75 | 3178.2 | 3221.2 | +43.0 |
| 76 | 3180.1 | 3223.6 | +43.4 |
| 77 | 3185.5 | 3229.2 | +43.8 |
| 78 | 3193.5 | 3237.0 | +43.6 |
| 79 | 3196.4 | 3239.7 | +43.3 |
| 80 | 3203.3 | 3246.2 | +42.9 |
| 81 | 3215.7 | 3259.6 | +43.9 |
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, 2026-10-05 03:27:10 → 2026-10-05 06:03:54, 9403 s, peak 6.96 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest