pyrene+vinyl C18H12
A2_6ad9241b55 · SMILES C=Cc1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey RAHLDONAQOVKBI-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 | 23.8 | 69.7 | +45.9 |
| 2 | 79.1 | 99.7 | +20.7 |
| 3 | 155.3 | 170.0 | +14.7 |
| 4 | 165.5 | 173.3 | +7.7 |
| 5 | 174.8 | 178.2 | +3.5 |
| 6 | 223.0 | 226.9 | +3.9 |
| 7 | 252.8 | 260.5 | +7.7 |
| 8 | 322.4 | 324.8 | +2.4 |
| 9 | 324.0 | 333.5 | +9.5 |
| 10 | 376.9 | 383.4 | +6.6 |
| 11 | 403.0 | 417.6 | +14.6 |
| 12 | 461.6 | 467.0 | +5.4 |
| 13 | 482.2 | 485.5 | +3.3 |
| 14 | 503.8 | 512.7 | +8.9 |
| 15 | 508.0 | 515.3 | +7.2 |
| 16 | 524.3 | 530.9 | +6.6 |
| 17 | 526.6 | 534.5 | +8.0 |
| 18 | 542.0 | 548.2 | +6.2 |
| 19 | 567.4 | 570.4 | +3.1 |
| 20 | 569.9 | 583.7 | +13.8 |
| 21 | 595.1 | 597.9 | +2.8 |
| 22 | 627.4 | 630.3 | +2.9 |
| 23 | 688.7 | 701.4 | +12.7 |
| 24 | 712.2 | 722.5 | +10.3 |
| 25 | 742.6 | 754.5 | +11.9 |
| 26 | 770.5 | 775.2 | +4.7 |
| 27 | 775.0 | 780.7 | +5.8 |
| 28 | 775.4 | 785.9 | +10.5 |
| 29 | 817.7 | 830.5 | +12.8 |
| 30 | 825.9 | 838.4 | +12.5 |
| 31 | 831.6 | 841.4 | +9.7 |
| 32 | 854.5 | 869.9 | +15.4 |
| 33 | 887.0 | 917.0 | +30.1 |
| 34 | 901.8 | 923.7 | +21.9 |
| 35 | 912.8 | 939.4 | +26.6 |
| 36 | 922.6 | 962.0 | +39.3 |
| 37 | 954.5 | 965.0 | +10.5 |
| 38 | 967.3 | 999.3 | +32.0 |
| 39 | 973.0 | 1007.3 | +34.3 |
| 40 | 982.1 | 1008.2 | +26.1 |
| 41 | 1001.2 | 1014.1 | +12.9 |
| 42 | 1013.8 | 1022.0 | +8.2 |
| 43 | 1035.0 | 1052.6 | +17.6 |
| 44 | 1080.1 | 1083.9 | +3.8 |
| 45 | 1111.5 | 1121.7 | +10.2 |
| 46 | 1139.1 | 1144.2 | +5.1 |
| 47 | 1171.1 | 1156.9 | -14.2 |
| 48 | 1185.7 | 1177.8 | -7.9 |
| 49 | 1204.4 | 1211.8 | +7.4 |
| 50 | 1213.2 | 1217.6 | +4.4 |
| 51 | 1241.1 | 1242.8 | +1.6 |
| 52 | 1275.4 | 1278.0 | +2.6 |
| 53 | 1276.5 | 1287.3 | +10.8 |
| 54 | 1309.3 | 1320.1 | +10.8 |
| 55 | 1348.6 | 1326.6 | -22.0 |
| 56 | 1362.3 | 1357.0 | -5.3 |
| 57 | 1372.8 | 1384.5 | +11.8 |
| 58 | 1419.4 | 1400.6 | -18.8 |
| 59 | 1422.5 | 1432.1 | +9.6 |
| 60 | 1447.9 | 1469.5 | +21.6 |
| 61 | 1464.5 | 1475.7 | +11.2 |
| 62 | 1476.3 | 1485.5 | +9.3 |
| 63 | 1484.5 | 1504.5 | +20.0 |
| 64 | 1502.3 | 1526.4 | +24.1 |
| 65 | 1511.6 | 1545.9 | +34.3 |
| 66 | 1544.3 | 1570.9 | +26.6 |
| 67 | 1620.1 | 1645.2 | +25.1 |
| 68 | 1634.7 | 1674.6 | +39.9 |
| 69 | 1655.5 | 1686.2 | +30.7 |
| 70 | 1659.2 | 1695.7 | +36.5 |
| 71 | 1683.0 | 1732.7 | +49.7 |
| 72 | 1714.1 | 1747.3 | +33.2 |
| 73 | 3150.4 | 3194.3 | +43.8 |
| 74 | 3171.5 | 3212.1 | +40.6 |
| 75 | 3173.9 | 3218.3 | +44.4 |
| 76 | 3175.6 | 3219.9 | +44.3 |
| 77 | 3176.9 | 3220.4 | +43.6 |
| 78 | 3179.3 | 3222.7 | +43.4 |
| 79 | 3185.9 | 3229.9 | +44.0 |
| 80 | 3192.0 | 3236.7 | +44.8 |
| 81 | 3194.0 | 3237.9 | +43.8 |
| 82 | 3196.7 | 3240.3 | +43.6 |
| 83 | 3203.6 | 3246.3 | +42.7 |
| 84 | 3248.8 | 3293.4 | +44.6 |
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 04:05:46 → 2026-10-03 07:02:20, 10593 s, peak 7.42 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest