pyrene+CONH2 C17H11NO
A2_5934acbbc2 · SMILES NC(=O)c1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey LQDBZPVWWGUHRK-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 | 50.0 | 68.9 | +18.9 |
| 2 | 60.4 | 88.8 | +28.3 |
| 3 | 141.4 | 151.7 | +10.3 |
| 4 | 149.5 | 157.2 | +7.7 |
| 5 | 160.9 | 177.9 | +17.0 |
| 6 | 222.3 | 225.9 | +3.6 |
| 7 | 256.2 | 264.2 | +8.0 |
| 8 | 287.2 | 291.2 | +4.0 |
| 9 | 295.9 | 308.8 | +12.9 |
| 10 | 345.9 | 353.4 | +7.5 |
| 11 | 405.1 | 420.3 | +15.2 |
| 12 | 425.4 | 440.7 | +15.3 |
| 13 | 453.0 | 460.2 | +7.2 |
| 14 | 473.5 | 478.7 | +5.2 |
| 15 | 480.8 | 485.9 | +5.0 |
| 16 | 498.6 | 510.9 | +12.3 |
| 17 | 508.2 | 513.3 | +5.0 |
| 18 | 518.4 | 530.6 | +12.3 |
| 19 | 544.4 | 549.5 | +5.1 |
| 20 | 550.6 | 556.4 | +5.8 |
| 21 | 556.9 | 568.9 | +11.9 |
| 22 | 574.5 | 581.2 | +6.7 |
| 23 | 605.1 | 611.4 | +6.3 |
| 24 | 611.8 | 627.6 | +15.8 |
| 25 | 651.2 | 662.1 | +10.9 |
| 26 | 691.2 | 704.0 | +12.8 |
| 27 | 725.5 | 738.3 | +12.7 |
| 28 | 763.1 | 770.0 | +6.9 |
| 29 | 765.3 | 773.1 | +7.9 |
| 30 | 774.9 | 783.7 | +8.8 |
| 31 | 787.0 | 801.3 | +14.2 |
| 32 | 821.5 | 833.6 | +12.1 |
| 33 | 831.0 | 840.1 | +9.1 |
| 34 | 832.0 | 845.7 | +13.7 |
| 35 | 857.3 | 872.4 | +15.2 |
| 36 | 899.4 | 925.9 | +26.5 |
| 37 | 913.0 | 939.1 | +26.1 |
| 38 | 932.9 | 944.9 | +12.0 |
| 39 | 936.1 | 961.0 | +24.9 |
| 40 | 969.8 | 1002.0 | +32.2 |
| 41 | 975.5 | 1009.2 | +33.7 |
| 42 | 985.1 | 1010.4 | +25.3 |
| 43 | 1001.8 | 1016.9 | +15.1 |
| 44 | 1015.6 | 1024.8 | +9.2 |
| 45 | 1106.7 | 1116.5 | +9.8 |
| 46 | 1110.6 | 1122.3 | +11.7 |
| 47 | 1139.3 | 1142.7 | +3.4 |
| 48 | 1147.2 | 1153.9 | +6.8 |
| 49 | 1181.2 | 1155.6 | -25.6 |
| 50 | 1186.9 | 1182.0 | -4.8 |
| 51 | 1213.4 | 1214.3 | +0.9 |
| 52 | 1238.4 | 1237.4 | -1.0 |
| 53 | 1270.2 | 1270.5 | +0.2 |
| 54 | 1277.3 | 1285.1 | +7.8 |
| 55 | 1284.0 | 1294.2 | +10.3 |
| 56 | 1357.8 | 1319.9 | -37.9 |
| 57 | 1363.2 | 1374.0 | +10.8 |
| 58 | 1378.0 | 1400.0 | +22.1 |
| 59 | 1413.9 | 1404.5 | -9.4 |
| 60 | 1426.0 | 1428.0 | +2.0 |
| 61 | 1446.8 | 1469.7 | +22.9 |
| 62 | 1463.5 | 1476.2 | +12.7 |
| 63 | 1479.6 | 1496.9 | +17.3 |
| 64 | 1500.2 | 1525.1 | +24.9 |
| 65 | 1511.8 | 1547.2 | +35.4 |
| 66 | 1544.2 | 1570.3 | +26.0 |
| 67 | 1622.1 | 1645.7 | +23.6 |
| 68 | 1634.8 | 1663.9 | +29.1 |
| 69 | 1645.5 | 1675.9 | +30.4 |
| 70 | 1654.3 | 1686.6 | +32.3 |
| 71 | 1659.0 | 1692.1 | +33.1 |
| 72 | 1686.4 | 1735.3 | +48.9 |
| 73 | 1786.2 | 1818.0 | +31.8 |
| 74 | 3177.0 | 3221.1 | +44.1 |
| 75 | 3180.0 | 3224.0 | +44.0 |
| 76 | 3182.0 | 3225.0 | +42.9 |
| 77 | 3187.7 | 3231.2 | +43.5 |
| 78 | 3188.5 | 3234.3 | +45.8 |
| 79 | 3197.4 | 3240.4 | +43.0 |
| 80 | 3199.6 | 3243.2 | +43.6 |
| 81 | 3204.8 | 3247.5 | +42.7 |
| 82 | 3216.0 | 3260.1 | +44.1 |
| 83 | 3576.2 | 3624.5 | +48.3 |
| 84 | 3695.1 | 3744.3 | +49.1 |
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, 2026-10-02 14:51:15 → 2026-10-02 18:19:30, 12494 s, peak 7.94 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest