pyrene+CH3 C17H12
A2_c243a4be67 · SMILES Cc1ccc2ccc3cccc4ccc1c2c34 · InChIKey KBSPJIWZDWBDGM-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 | 86.1 | 90.5 | +4.4 |
| 2 | 116.5 | 129.2 | +12.7 |
| 3 | 165.4 | 159.9 | -5.6 |
| 4 | 194.0 | 205.3 | +11.3 |
| 5 | 224.1 | 223.6 | -0.5 |
| 6 | 264.2 | 267.9 | +3.8 |
| 7 | 266.6 | 280.4 | +13.8 |
| 8 | 307.7 | 315.6 | +7.9 |
| 9 | 388.7 | 392.6 | +3.9 |
| 10 | 415.7 | 419.8 | +4.1 |
| 11 | 424.0 | 437.6 | +13.6 |
| 12 | 453.5 | 457.4 | +3.8 |
| 13 | 489.2 | 494.8 | +5.6 |
| 14 | 506.5 | 517.5 | +11.0 |
| 15 | 521.1 | 530.5 | +9.4 |
| 16 | 525.4 | 533.9 | +8.5 |
| 17 | 545.3 | 550.1 | +4.8 |
| 18 | 554.0 | 558.9 | +4.9 |
| 19 | 596.9 | 604.9 | +8.0 |
| 20 | 604.0 | 618.0 | +14.0 |
| 21 | 694.6 | 707.3 | +12.7 |
| 22 | 705.1 | 709.3 | +4.2 |
| 23 | 706.2 | 711.7 | +5.5 |
| 24 | 730.8 | 739.5 | +8.7 |
| 25 | 772.0 | 783.1 | +11.1 |
| 26 | 777.5 | 783.4 | +5.9 |
| 27 | 808.5 | 823.3 | +14.8 |
| 28 | 831.5 | 842.8 | +11.3 |
| 29 | 833.2 | 843.0 | +9.8 |
| 30 | 847.2 | 863.1 | +15.9 |
| 31 | 866.1 | 882.7 | +16.6 |
| 32 | 890.1 | 898.9 | +8.7 |
| 33 | 907.4 | 932.9 | +25.6 |
| 34 | 948.6 | 983.1 | +34.5 |
| 35 | 966.6 | 999.0 | +32.4 |
| 36 | 971.8 | 999.4 | +27.6 |
| 37 | 980.9 | 1003.7 | +22.9 |
| 38 | 990.1 | 1013.1 | +23.0 |
| 39 | 1023.9 | 1027.7 | +3.8 |
| 40 | 1072.7 | 1082.7 | +10.0 |
| 41 | 1093.7 | 1099.1 | +5.4 |
| 42 | 1129.8 | 1134.7 | +4.9 |
| 43 | 1136.9 | 1146.5 | +9.7 |
| 44 | 1177.7 | 1158.3 | -19.3 |
| 45 | 1192.6 | 1192.5 | -0.1 |
| 46 | 1205.7 | 1216.2 | +10.5 |
| 47 | 1215.7 | 1220.6 | +5.0 |
| 48 | 1251.6 | 1253.7 | +2.1 |
| 49 | 1274.8 | 1282.9 | +8.0 |
| 50 | 1276.8 | 1290.1 | +13.3 |
| 51 | 1280.8 | 1293.3 | +12.5 |
| 52 | 1355.3 | 1318.2 | -37.1 |
| 53 | 1363.2 | 1377.5 | +14.4 |
| 54 | 1409.2 | 1394.1 | -15.1 |
| 55 | 1424.9 | 1441.8 | +16.9 |
| 56 | 1441.2 | 1456.1 | +14.9 |
| 57 | 1449.8 | 1461.3 | +11.5 |
| 58 | 1457.6 | 1472.6 | +14.9 |
| 59 | 1475.2 | 1493.5 | +18.4 |
| 60 | 1499.4 | 1520.1 | +20.6 |
| 61 | 1516.2 | 1524.4 | +8.2 |
| 62 | 1529.0 | 1536.9 | +7.9 |
| 63 | 1537.2 | 1567.6 | +30.4 |
| 64 | 1558.7 | 1588.2 | +29.5 |
| 65 | 1603.7 | 1628.9 | +25.3 |
| 66 | 1638.4 | 1677.5 | +39.1 |
| 67 | 1647.6 | 1686.5 | +38.9 |
| 68 | 1665.6 | 1694.3 | +28.7 |
| 69 | 1684.5 | 1731.1 | +46.6 |
| 70 | 3039.5 | 3076.1 | +36.6 |
| 71 | 3088.5 | 3140.1 | +51.6 |
| 72 | 3126.2 | 3173.7 | +47.4 |
| 73 | 3174.0 | 3218.6 | +44.6 |
| 74 | 3175.5 | 3219.3 | +43.7 |
| 75 | 3177.6 | 3221.3 | +43.7 |
| 76 | 3180.2 | 3224.0 | +43.7 |
| 77 | 3185.4 | 3229.1 | +43.6 |
| 78 | 3192.0 | 3236.1 | +44.0 |
| 79 | 3195.4 | 3238.6 | +43.2 |
| 80 | 3203.7 | 3246.9 | +43.3 |
| 81 | 3212.4 | 3256.8 | +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 22:05:43 → 2026-10-05 00:50:08, 9864 s, peak 6.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest