fluorene+NO2 C13H9NO2
A2_2c22216564 · SMILES O=[N+]([O-])C1c2ccccc2-c2ccccc21 · InChIKey ZLEFBOYSYKCJQC-UHFFFAOYSA-N
Cheap level done imaginary mode confirmedanalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 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 | -42.8 | 88.2 | +131.0 |
| 2 | 67.0 | 91.0 | +24.0 |
| 3 | 102.9 | 118.1 | +15.2 |
| 4 | 103.7 | 119.3 | +15.5 |
| 5 | 156.1 | 166.7 | +10.6 |
| 6 | 204.8 | 209.8 | +5.0 |
| 7 | 283.7 | 295.0 | +11.3 |
| 8 | 298.7 | 306.1 | +7.4 |
| 9 | 390.0 | 401.1 | +11.2 |
| 10 | 425.4 | 431.0 | +5.6 |
| 11 | 432.1 | 439.7 | +7.6 |
| 12 | 453.7 | 456.1 | +2.4 |
| 13 | 484.5 | 499.3 | +14.8 |
| 14 | 508.9 | 512.8 | +3.9 |
| 15 | 548.2 | 556.7 | +8.5 |
| 16 | 572.1 | 583.8 | +11.7 |
| 17 | 635.5 | 639.1 | +3.7 |
| 18 | 675.4 | 681.4 | +6.0 |
| 19 | 702.1 | 719.4 | +17.2 |
| 20 | 722.0 | 741.3 | +19.3 |
| 21 | 758.3 | 767.4 | +9.1 |
| 22 | 761.3 | 769.4 | +8.1 |
| 23 | 763.0 | 772.1 | +9.1 |
| 24 | 798.0 | 810.0 | +12.1 |
| 25 | 805.1 | 818.5 | +13.4 |
| 26 | 877.8 | 893.0 | +15.2 |
| 27 | 881.0 | 897.4 | +16.4 |
| 28 | 906.8 | 921.7 | +14.9 |
| 29 | 908.5 | 928.3 | +19.7 |
| 30 | 918.5 | 946.7 | +28.2 |
| 31 | 948.9 | 976.8 | +27.9 |
| 32 | 953.8 | 981.1 | +27.3 |
| 33 | 986.7 | 1017.4 | +30.7 |
| 34 | 988.8 | 1018.7 | +30.0 |
| 35 | 1026.3 | 1034.9 | +8.7 |
| 36 | 1054.0 | 1063.3 | +9.3 |
| 37 | 1060.7 | 1067.0 | +6.3 |
| 38 | 1121.7 | 1129.5 | +7.8 |
| 39 | 1138.1 | 1147.0 | +9.0 |
| 40 | 1186.4 | 1182.0 | -4.4 |
| 41 | 1192.9 | 1189.5 | -3.4 |
| 42 | 1201.1 | 1202.7 | +1.6 |
| 43 | 1206.4 | 1216.5 | +10.2 |
| 44 | 1233.7 | 1239.6 | +6.0 |
| 45 | 1257.9 | 1257.6 | -0.3 |
| 46 | 1283.5 | 1304.1 | +20.6 |
| 47 | 1331.5 | 1318.2 | -13.3 |
| 48 | 1338.9 | 1334.0 | -4.9 |
| 49 | 1354.5 | 1351.9 | -2.6 |
| 50 | 1401.6 | 1387.6 | -14.0 |
| 51 | 1411.7 | 1448.4 | +36.7 |
| 52 | 1496.2 | 1510.8 | +14.5 |
| 53 | 1501.6 | 1512.9 | +11.2 |
| 54 | 1526.3 | 1541.6 | +15.3 |
| 55 | 1529.8 | 1555.7 | +25.9 |
| 56 | 1641.0 | 1672.1 | +31.1 |
| 57 | 1645.6 | 1680.0 | +34.5 |
| 58 | 1661.8 | 1698.7 | +36.8 |
| 59 | 1665.0 | 1703.3 | +38.4 |
| 60 | 1673.4 | 1710.0 | +36.6 |
| 61 | 3128.5 | 3178.2 | +49.6 |
| 62 | 3186.0 | 3228.9 | +42.9 |
| 63 | 3186.9 | 3229.3 | +42.4 |
| 64 | 3192.3 | 3234.8 | +42.5 |
| 65 | 3193.3 | 3235.2 | +41.9 |
| 66 | 3201.6 | 3244.6 | +43.0 |
| 67 | 3202.8 | 3245.0 | +42.2 |
| 68 | 3213.4 | 3255.7 | +42.3 |
| 69 | 3214.9 | 3257.1 | +42.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 4 cm⁻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-hel1-9, 2026-09-22 12:39:46 → 2026-09-22 14:18:58, 5951 s, peak 6.14 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest