naphthalene+NH2+CF3 C11H8F3N
B_2f233875e9 · SMILES Nc1ccc(C(F)(F)F)c2ccccc12 · InChIKey INWLRIHYESIQJH-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1308 cm⁻¹ (7.6 µm), 290 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 | 61.5 | 0.02 | 80.7 | +19.2 |
| 2 | 82.5 | 0.25 | 96.2 | +13.8 |
| 3 | 130.5 | 0.79 | 138.8 | +8.3 |
| 4 | 166.2 | 0.94 | 170.7 | +4.5 |
| 5 | 175.7 | 1.99 | 189.3 | +13.6 |
| 6 | 251.8 | 2.84 | 259.3 | +7.5 |
| 7 | 279.9 | 1.81 | 284.3 | +4.5 |
| 8 | 310.1 | 7.48 | 314.6 | +4.5 |
| 9 | 339.1 | 14.33 | 347.5 | +8.4 |
| 10 | 362.7 | 15.07 | 382.7 | +19.9 |
| 11 | 411.1 | 12.26 | 419.7 | +8.6 |
| 12 | 431.9 | 3.65 | 438.9 | +7.0 |
| 13 | 477.8 | 1.53 | 488.2 | +10.4 |
| 14 | 490.7 | 4.35 | 495.2 | +4.4 |
| 15 | 499.1 | 5.65 | 504.9 | +5.8 |
| 16 | 534.3 | 3.96 | 539.7 | +5.5 |
| 17 | 540.9 | 7.19 | 547.5 | +6.6 |
| 18 | 596.2 | 85.37 | 602.3 | +6.1 |
| 19 | 614.4 | 137.53 | 622.2 | +7.8 |
| 20 | 633.5 | 13.94 | 638.2 | +4.7 |
| 21 | 655.5 | 39.57 | 664.1 | +8.6 |
| 22 | 669.0 | 103.97 | 682.2 | +13.2 |
| 23 | 727.3 | 1.83 | 733.5 | +6.1 |
| 24 | 756.0 | 8.68 | 762.2 | +6.2 |
| 25 | 776.2 | 37.65 | 787.2 | +11.0 |
| 26 | 788.7 | 3.96 | 800.7 | +12.0 |
| 27 | 807.3 | 0.65 | 811.8 | +4.6 |
| 28 | 835.6 | 51.68 | 854.7 | +19.1 |
| 29 | 871.7 | 0.71 | 885.9 | +14.2 |
| 30 | 947.0 | 3.40 | 972.8 | +25.9 |
| 31 | 949.1 | 1.63 | 977.4 | +28.3 |
| 32 | 971.6 | 32.07 | 981.0 | +9.4 |
| 33 | 987.3 | 0.80 | 1015.9 | +28.6 |
| 34 | 1054.2 | 22.86 | 1063.0 | +8.8 |
| 35 | 1074.8 | 2.56 | 1082.7 | +7.9 |
| 36 | 1140.4 | 84.34 | 1150.8 | +10.4 |
| 37 | 1156.7 | 44.97 | 1153.2 | -3.5 |
| 38 | 1162.5 | 257.33 | 1187.0 | +24.4 |
| 39 | 1184.1 | 80.62 | 1189.0 | +4.9 |
| 40 | 1206.1 | 3.98 | 1207.0 | +0.9 |
| 41 | 1217.1 | 47.15 | 1230.3 | +13.2 |
| 42 | 1228.5 | 22.64 | 1233.2 | +4.7 |
| 43 | 1300.3 | 1.20 | 1294.9 | -5.4 |
| 44 | 1308.0 | 290.01 | 1312.8 | +4.8 |
| 45 | 1351.0 | 104.23 | 1365.0 | +14.0 |
| 46 | 1394.7 | 34.09 | 1399.8 | +5.1 |
| 47 | 1420.9 | 34.42 | 1421.8 | +0.8 |
| 48 | 1450.4 | 4.25 | 1464.5 | +14.0 |
| 49 | 1493.4 | 10.38 | 1500.8 | +7.3 |
| 50 | 1514.3 | 12.75 | 1536.8 | +22.5 |
| 51 | 1575.2 | 44.67 | 1601.6 | +26.4 |
| 52 | 1639.4 | 71.66 | 1665.9 | +26.5 |
| 53 | 1656.5 | 9.35 | 1685.2 | +28.7 |
| 54 | 1678.7 | 9.20 | 1716.9 | +38.2 |
| 55 | 1700.6 | 132.90 | 1723.4 | +22.8 |
| 56 | 3183.5 | 19.68 | 3227.0 | +43.4 |
| 57 | 3187.6 | 0.84 | 3231.0 | +43.3 |
| 58 | 3199.0 | 18.79 | 3243.3 | +44.3 |
| 59 | 3211.3 | 25.47 | 3255.5 | +44.3 |
| 60 | 3232.0 | 4.22 | 3275.5 | +43.5 |
| 61 | 3245.5 | 4.28 | 3289.0 | +43.5 |
| 62 | 3554.5 | 14.96 | 3603.4 | +48.9 |
| 63 | 3650.1 | 11.20 | 3700.6 | +50.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 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-hel1-18, 2026-09-29 04:58:49 → 2026-09-29 06:06:35, 4065 s, peak 5.07 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