naphthalene+NO2+CF3 C11H6F3NO2
B_4572183fea · SMILES O=[N+]([O-])c1cccc2cccc(C(F)(F)F)c12 · InChIKey KVSLVSIJMOWWJT-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1407 cm⁻¹ (7.1 µm), 237 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 46.4 | 0.22 | 71.8 | +25.4 |
| 2 | 86.0 | 0.25 | 104.9 | +18.9 |
| 3 | 102.0 | 0.24 | 137.7 | +35.7 |
| 4 | 135.4 | 0.79 | 154.9 | +19.5 |
| 5 | 162.7 | 2.13 | 177.1 | +14.3 |
| 6 | 188.0 | 0.37 | 200.2 | +12.2 |
| 7 | 204.8 | 0.88 | 216.4 | +11.7 |
| 8 | 224.3 | 2.11 | 234.9 | +10.6 |
| 9 | 284.8 | 0.72 | 291.1 | +6.3 |
| 10 | 325.1 | 0.34 | 337.1 | +12.0 |
| 11 | 347.5 | 1.80 | 356.4 | +8.8 |
| 12 | 379.2 | 4.70 | 385.9 | +6.8 |
| 13 | 415.4 | 1.53 | 425.0 | +9.7 |
| 14 | 465.7 | 0.32 | 475.5 | +9.8 |
| 15 | 480.3 | 0.43 | 490.8 | +10.5 |
| 16 | 496.6 | 0.80 | 504.6 | +8.0 |
| 17 | 524.9 | 1.71 | 531.1 | +6.3 |
| 18 | 543.3 | 3.58 | 548.8 | +5.5 |
| 19 | 568.9 | 0.88 | 579.4 | +10.5 |
| 20 | 596.4 | 2.20 | 602.5 | +6.1 |
| 21 | 639.0 | 7.44 | 650.8 | +11.9 |
| 22 | 664.3 | 3.85 | 675.2 | +10.9 |
| 23 | 687.8 | 12.94 | 695.1 | +7.3 |
| 24 | 747.0 | 9.15 | 762.1 | +15.1 |
| 25 | 760.4 | 10.42 | 776.1 | +15.7 |
| 26 | 767.2 | 32.44 | 783.8 | +16.7 |
| 27 | 793.0 | 6.74 | 805.2 | +12.1 |
| 28 | 805.8 | 0.72 | 817.4 | +11.7 |
| 29 | 837.6 | 31.14 | 852.6 | +15.0 |
| 30 | 844.3 | 37.59 | 863.2 | +18.9 |
| 31 | 931.8 | 0.90 | 952.1 | +20.3 |
| 32 | 941.1 | 9.40 | 957.4 | +16.3 |
| 33 | 949.0 | 0.69 | 969.8 | +20.8 |
| 34 | 982.7 | 1.15 | 1015.5 | +32.8 |
| 35 | 993.3 | 1.41 | 1026.5 | +33.2 |
| 36 | 1024.0 | 27.19 | 1036.9 | +12.9 |
| 37 | 1101.0 | 32.85 | 1106.4 | +5.5 |
| 38 | 1123.8 | 15.14 | 1134.6 | +10.8 |
| 39 | 1170.4 | 99.49 | 1175.5 | +5.1 |
| 40 | 1185.2 | 110.08 | 1191.8 | +6.6 |
| 41 | 1190.9 | 14.02 | 1206.2 | +15.3 |
| 42 | 1212.7 | 194.40 | 1230.0 | +17.3 |
| 43 | 1223.6 | 56.81 | 1237.7 | +14.0 |
| 44 | 1238.2 | 17.62 | 1247.3 | +9.1 |
| 45 | 1254.8 | 0.62 | 1254.0 | -0.8 |
| 46 | 1318.9 | 169.76 | 1338.5 | +19.7 |
| 47 | 1385.0 | 18.28 | 1379.6 | -5.4 |
| 48 | 1399.2 | 10.24 | 1397.1 | -2.1 |
| 49 | 1407.2 | 236.66 | 1428.3 | +21.1 |
| 50 | 1417.7 | 29.59 | 1457.4 | +39.7 |
| 51 | 1480.3 | 5.70 | 1490.6 | +10.3 |
| 52 | 1504.6 | 5.38 | 1525.3 | +20.6 |
| 53 | 1560.7 | 15.79 | 1593.9 | +33.2 |
| 54 | 1627.2 | 38.43 | 1661.0 | +33.8 |
| 55 | 1643.7 | 150.81 | 1670.2 | +26.5 |
| 56 | 1661.7 | 24.98 | 1688.1 | +26.5 |
| 57 | 1680.2 | 33.19 | 1722.3 | +42.1 |
| 58 | 3192.1 | 0.28 | 3235.7 | +43.6 |
| 59 | 3196.6 | 5.95 | 3238.9 | +42.4 |
| 60 | 3214.8 | 13.38 | 3256.9 | +42.1 |
| 61 | 3218.4 | 13.11 | 3260.4 | +42.0 |
| 62 | 3234.1 | 2.72 | 3277.0 | +43.0 |
| 63 | 3241.3 | 0.62 | 3283.9 | +42.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 4 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-hel1-14, 2026-09-29 18:16:27 → 2026-09-29 19:56:46, 6018 s, peak 6.19 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest