naphthalene+F+CHO C11H7FO
B_0b1c04cd44 · SMILES O=Cc1cccc2ccc(F)cc12 · InChIKey KVCGYEULFRLZTJ-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)
54 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 | 85.5 | 95.6 | +10.1 |
| 2 | 104.2 | 128.4 | +24.2 |
| 3 | 169.5 | 173.3 | +3.8 |
| 4 | 186.1 | 192.2 | +6.1 |
| 5 | 209.8 | 222.1 | +12.3 |
| 6 | 321.3 | 329.6 | +8.3 |
| 7 | 322.7 | 329.9 | +7.2 |
| 8 | 380.1 | 384.3 | +4.2 |
| 9 | 426.8 | 439.7 | +12.9 |
| 10 | 444.9 | 447.6 | +2.7 |
| 11 | 489.4 | 495.6 | +6.3 |
| 12 | 517.4 | 527.4 | +10.0 |
| 13 | 530.6 | 534.1 | +3.5 |
| 14 | 546.9 | 560.9 | +14.1 |
| 15 | 652.0 | 669.5 | +17.5 |
| 16 | 668.2 | 672.6 | +4.5 |
| 17 | 723.9 | 727.0 | +3.0 |
| 18 | 760.5 | 774.8 | +14.3 |
| 19 | 785.0 | 793.0 | +8.1 |
| 20 | 793.2 | 807.1 | +14.0 |
| 21 | 849.0 | 865.9 | +16.9 |
| 22 | 861.7 | 880.9 | +19.2 |
| 23 | 871.9 | 880.9 | +9.0 |
| 24 | 950.3 | 960.1 | +9.9 |
| 25 | 951.0 | 978.3 | +27.2 |
| 26 | 963.1 | 995.6 | +32.4 |
| 27 | 991.5 | 1017.1 | +25.6 |
| 28 | 1021.9 | 1040.9 | +19.0 |
| 29 | 1042.4 | 1053.2 | +10.8 |
| 30 | 1111.5 | 1117.1 | +5.5 |
| 31 | 1164.9 | 1161.7 | -3.2 |
| 32 | 1196.2 | 1196.5 | +0.3 |
| 33 | 1213.6 | 1211.1 | -2.5 |
| 34 | 1252.0 | 1249.8 | -2.3 |
| 35 | 1285.8 | 1292.5 | +6.8 |
| 36 | 1294.1 | 1303.3 | +9.2 |
| 37 | 1365.4 | 1362.4 | -2.9 |
| 38 | 1399.6 | 1403.9 | +4.4 |
| 39 | 1421.0 | 1422.2 | +1.1 |
| 40 | 1463.6 | 1468.3 | +4.7 |
| 41 | 1495.2 | 1509.3 | +14.1 |
| 42 | 1507.8 | 1525.9 | +18.1 |
| 43 | 1569.7 | 1598.5 | +28.8 |
| 44 | 1629.2 | 1664.9 | +35.7 |
| 45 | 1649.2 | 1677.5 | +28.3 |
| 46 | 1686.4 | 1728.9 | +42.6 |
| 47 | 1784.3 | 1816.9 | +32.6 |
| 48 | 2964.0 | 3016.7 | +52.7 |
| 49 | 3184.3 | 3227.7 | +43.4 |
| 50 | 3193.8 | 3236.9 | +43.1 |
| 51 | 3206.4 | 3248.7 | +42.3 |
| 52 | 3221.6 | 3264.9 | +43.3 |
| 53 | 3228.3 | 3270.1 | +41.8 |
| 54 | 3243.7 | 3287.6 | +43.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 19:54:20 → 2026-09-25 20:45:06, 3045 s, peak 4.09 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest