pyrene+vinyl C18H12
A2_625017d185 · SMILES C=Cc1cc2cccc3ccc4cccc1c4c32 · InChIKey QZGXGDOMKFBDID-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 | 68.3 | 80.1 | +11.8 |
| 2 | 103.5 | 121.0 | +17.5 |
| 3 | 116.7 | 131.3 | +14.6 |
| 4 | 161.4 | 176.0 | +14.6 |
| 5 | 216.4 | 223.2 | +6.8 |
| 6 | 240.8 | 247.1 | +6.2 |
| 7 | 263.1 | 271.5 | +8.4 |
| 8 | 298.7 | 303.2 | +4.6 |
| 9 | 336.8 | 340.5 | +3.7 |
| 10 | 375.4 | 379.9 | +4.5 |
| 11 | 411.1 | 418.8 | +7.7 |
| 12 | 434.3 | 441.8 | +7.4 |
| 13 | 454.8 | 459.2 | +4.4 |
| 14 | 501.3 | 512.1 | +10.8 |
| 15 | 508.5 | 513.4 | +4.8 |
| 16 | 518.3 | 526.4 | +8.1 |
| 17 | 524.3 | 528.4 | +4.1 |
| 18 | 555.1 | 558.7 | +3.6 |
| 19 | 567.2 | 570.6 | +3.4 |
| 20 | 584.7 | 598.4 | +13.7 |
| 21 | 634.5 | 639.4 | +4.9 |
| 22 | 663.8 | 669.4 | +5.5 |
| 23 | 681.7 | 691.7 | +9.9 |
| 24 | 724.2 | 732.2 | +8.0 |
| 25 | 729.0 | 735.8 | +6.7 |
| 26 | 746.9 | 756.6 | +9.8 |
| 27 | 785.7 | 796.5 | +10.8 |
| 28 | 788.3 | 799.8 | +11.4 |
| 29 | 797.5 | 803.7 | +6.2 |
| 30 | 835.5 | 842.4 | +7.0 |
| 31 | 841.5 | 855.7 | +14.2 |
| 32 | 853.4 | 867.7 | +14.4 |
| 33 | 895.8 | 918.8 | +23.0 |
| 34 | 909.3 | 934.5 | +25.2 |
| 35 | 927.4 | 942.9 | +15.5 |
| 36 | 933.2 | 949.1 | +15.9 |
| 37 | 938.5 | 969.8 | +31.3 |
| 38 | 967.1 | 998.7 | +31.6 |
| 39 | 972.2 | 1002.8 | +30.6 |
| 40 | 981.2 | 1012.8 | +31.6 |
| 41 | 1014.1 | 1022.9 | +8.8 |
| 42 | 1028.5 | 1036.0 | +7.4 |
| 43 | 1039.5 | 1055.7 | +16.1 |
| 44 | 1099.6 | 1103.4 | +3.9 |
| 45 | 1106.1 | 1115.2 | +9.1 |
| 46 | 1131.7 | 1138.4 | +6.7 |
| 47 | 1168.0 | 1152.8 | -15.2 |
| 48 | 1181.0 | 1177.2 | -3.8 |
| 49 | 1210.7 | 1212.3 | +1.6 |
| 50 | 1214.2 | 1216.8 | +2.6 |
| 51 | 1250.2 | 1238.6 | -11.6 |
| 52 | 1257.8 | 1261.9 | +4.1 |
| 53 | 1276.2 | 1280.6 | +4.4 |
| 54 | 1289.6 | 1298.5 | +8.9 |
| 55 | 1340.0 | 1329.7 | -10.3 |
| 56 | 1351.5 | 1345.0 | -6.5 |
| 57 | 1364.5 | 1374.4 | +9.9 |
| 58 | 1408.8 | 1397.5 | -11.2 |
| 59 | 1419.1 | 1419.5 | +0.4 |
| 60 | 1443.3 | 1465.0 | +21.7 |
| 61 | 1465.2 | 1473.7 | +8.4 |
| 62 | 1471.5 | 1479.0 | +7.5 |
| 63 | 1476.8 | 1493.7 | +16.9 |
| 64 | 1492.8 | 1519.0 | +26.3 |
| 65 | 1534.0 | 1564.2 | +30.2 |
| 66 | 1548.2 | 1573.2 | +25.0 |
| 67 | 1613.3 | 1637.3 | +23.9 |
| 68 | 1637.2 | 1676.1 | +38.9 |
| 69 | 1648.9 | 1685.5 | +36.7 |
| 70 | 1656.4 | 1688.5 | +32.1 |
| 71 | 1680.9 | 1727.9 | +47.0 |
| 72 | 1708.7 | 1741.3 | +32.6 |
| 73 | 3156.6 | 3198.8 | +42.2 |
| 74 | 3167.8 | 3211.3 | +43.6 |
| 75 | 3176.4 | 3220.8 | +44.3 |
| 76 | 3178.8 | 3222.2 | +43.3 |
| 77 | 3181.0 | 3224.3 | +43.3 |
| 78 | 3186.5 | 3230.6 | +44.0 |
| 79 | 3190.7 | 3234.9 | +44.2 |
| 80 | 3195.4 | 3239.2 | +43.8 |
| 81 | 3198.1 | 3241.2 | +43.2 |
| 82 | 3204.8 | 3247.5 | +42.7 |
| 83 | 3219.2 | 3264.0 | +44.8 |
| 84 | 3246.4 | 3290.7 | +44.3 |
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 03:56:41 → 2026-10-03 06:56:14, 10772 s, peak 7.6 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest