fluoranthene+CONH2+ C17H11NO
P3c_097651503c · SMILES NC(=O)c1cccc2c1-c1cccc3cccc-2c13 · InChIKey QKBAMIDRRMQMNX-UHFFFAOYSA-N
Cheap level done analytic check agrees
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 | 49.0 | 65.1 | +16.1 |
| 2 | 66.0 | 90.5 | +24.5 |
| 3 | 104.6 | 122.0 | +17.5 |
| 4 | 155.1 | 164.6 | +9.5 |
| 5 | 162.6 | 171.9 | +9.3 |
| 6 | 173.0 | 174.8 | +1.8 |
| 7 | 203.9 | 183.3 | -20.6 |
| 8 | 242.4 | 252.3 | +9.9 |
| 9 | 279.7 | 286.6 | +6.9 |
| 10 | 311.6 | 303.7 | -7.9 |
| 11 | 340.5 | 341.2 | +0.6 |
| 12 | 358.1 | 376.6 | +18.5 |
| 13 | 389.1 | 397.6 | +8.5 |
| 14 | 421.4 | 422.4 | +1.0 |
| 15 | 427.7 | 438.8 | +11.1 |
| 16 | 449.5 | 461.8 | +12.3 |
| 17 | 481.6 | 485.7 | +4.0 |
| 18 | 508.6 | 517.5 | +8.9 |
| 19 | 542.0 | 540.2 | -1.8 |
| 20 | 570.1 | 569.7 | -0.4 |
| 21 | 577.4 | 577.7 | +0.3 |
| 22 | 596.6 | 609.8 | +13.3 |
| 23 | 620.4 | 625.2 | +4.9 |
| 24 | 625.5 | 628.6 | +3.1 |
| 25 | 626.2 | 637.5 | +11.2 |
| 26 | 656.9 | 660.7 | +3.8 |
| 27 | 726.1 | 715.4 | -10.7 |
| 28 | 745.5 | 756.8 | +11.3 |
| 29 | 758.3 | 763.9 | +5.6 |
| 30 | 779.7 | 791.7 | +11.9 |
| 31 | 799.3 | 806.2 | +7.0 |
| 32 | 800.8 | 813.1 | +12.3 |
| 33 | 816.5 | 817.9 | +1.4 |
| 34 | 840.0 | 848.9 | +8.9 |
| 35 | 843.9 | 856.2 | +12.3 |
| 36 | 938.9 | 870.1 | -68.8 |
| 37 | 945.7 | 956.9 | +11.2 |
| 38 | 946.6 | 958.8 | +12.2 |
| 39 | 969.2 | 965.5 | -3.6 |
| 40 | 987.8 | 990.2 | +2.4 |
| 41 | 999.9 | 1003.4 | +3.6 |
| 42 | 1002.9 | 1032.7 | +29.8 |
| 43 | 1005.8 | 1038.9 | +33.1 |
| 44 | 1022.9 | 1045.8 | +22.9 |
| 45 | 1059.4 | 1059.9 | +0.5 |
| 46 | 1085.0 | 1089.3 | +4.3 |
| 47 | 1094.2 | 1094.8 | +0.6 |
| 48 | 1110.4 | 1117.0 | +6.5 |
| 49 | 1128.5 | 1137.8 | +9.3 |
| 50 | 1152.7 | 1156.9 | +4.2 |
| 51 | 1195.0 | 1199.5 | +4.6 |
| 52 | 1212.5 | 1206.8 | -5.7 |
| 53 | 1222.5 | 1219.0 | -3.4 |
| 54 | 1255.8 | 1257.7 | +2.0 |
| 55 | 1279.1 | 1271.7 | -7.4 |
| 56 | 1296.0 | 1288.9 | -7.1 |
| 57 | 1320.9 | 1315.5 | -5.5 |
| 58 | 1377.9 | 1383.4 | +5.5 |
| 59 | 1390.1 | 1407.6 | +17.5 |
| 60 | 1416.7 | 1419.3 | +2.6 |
| 61 | 1431.5 | 1437.5 | +6.1 |
| 62 | 1461.7 | 1470.1 | +8.4 |
| 63 | 1472.7 | 1488.0 | +15.2 |
| 64 | 1490.2 | 1503.0 | +12.8 |
| 65 | 1498.1 | 1515.8 | +17.7 |
| 66 | 1520.4 | 1535.3 | +15.0 |
| 67 | 1553.6 | 1573.0 | +19.4 |
| 68 | 1585.0 | 1614.8 | +29.8 |
| 69 | 1605.0 | 1643.5 | +38.6 |
| 70 | 1630.2 | 1665.1 | +35.0 |
| 71 | 1645.7 | 1670.1 | +24.5 |
| 72 | 1656.8 | 1695.2 | +38.4 |
| 73 | 1765.5 | 1806.9 | +41.4 |
| 74 | 3209.6 | 3250.5 | +40.9 |
| 75 | 3210.5 | 3251.8 | +41.3 |
| 76 | 3213.3 | 3252.2 | +38.8 |
| 77 | 3217.0 | 3257.0 | +40.0 |
| 78 | 3219.3 | 3260.0 | +40.7 |
| 79 | 3224.5 | 3265.9 | +41.3 |
| 80 | 3229.7 | 3269.7 | +40.0 |
| 81 | 3232.4 | 3273.7 | +41.3 |
| 82 | 3265.7 | 3308.8 | +43.2 |
| 83 | 3583.5 | 3629.5 | +46.0 |
| 84 | 3706.9 | 3753.8 | +46.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 11:19:19 → 2026-10-08 18:42:21, 26582 s, peak 8.06 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest