naphthalene+CF3+CONH2 C12H8F3NO
B_1b1ee38f9b · SMILES NC(=O)c1cc(C(F)(F)F)c2ccccc2c1 · InChIKey GYTHRBXBAOQSAM-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1329 cm⁻¹ (7.5 µm), 303 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)
69 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 | 54.5 | 7.49 | 84.3 | +29.7 |
| 2 | 66.8 | 0.40 | 88.9 | +22.1 |
| 3 | 89.3 | 0.83 | 103.7 | +14.5 |
| 4 | 98.5 | 0.76 | 111.2 | +12.7 |
| 5 | 133.4 | 2.26 | 141.1 | +7.7 |
| 6 | 175.0 | 1.70 | 178.3 | +3.4 |
| 7 | 198.0 | 1.32 | 205.6 | +7.6 |
| 8 | 230.5 | 3.41 | 242.6 | +12.1 |
| 9 | 301.4 | 3.46 | 306.2 | +4.8 |
| 10 | 313.6 | 1.65 | 319.0 | +5.4 |
| 11 | 333.7 | 0.55 | 341.1 | +7.4 |
| 12 | 340.9 | 1.56 | 344.8 | +3.9 |
| 13 | 403.2 | 5.58 | 409.3 | +6.0 |
| 14 | 425.4 | 151.39 | 445.5 | +20.1 |
| 15 | 443.6 | 8.98 | 453.8 | +10.1 |
| 16 | 476.1 | 20.80 | 486.4 | +10.3 |
| 17 | 514.9 | 8.45 | 520.6 | +5.7 |
| 18 | 518.3 | 3.78 | 523.7 | +5.4 |
| 19 | 528.2 | 4.86 | 534.9 | +6.6 |
| 20 | 556.5 | 44.34 | 568.3 | +11.8 |
| 21 | 587.8 | 12.52 | 595.0 | +7.2 |
| 22 | 613.7 | 24.31 | 619.4 | +5.8 |
| 23 | 627.5 | 7.82 | 637.2 | +9.7 |
| 24 | 652.9 | 20.24 | 659.7 | +6.8 |
| 25 | 670.3 | 1.92 | 681.3 | +11.0 |
| 26 | 706.1 | 13.31 | 712.5 | +6.4 |
| 27 | 757.1 | 0.98 | 764.6 | +7.5 |
| 28 | 765.2 | 5.58 | 772.7 | +7.6 |
| 29 | 783.7 | 37.15 | 797.9 | +14.2 |
| 30 | 792.3 | 25.84 | 805.4 | +13.1 |
| 31 | 870.4 | 4.77 | 878.9 | +8.5 |
| 32 | 875.9 | 1.08 | 889.7 | +13.8 |
| 33 | 902.2 | 9.20 | 911.6 | +9.4 |
| 34 | 927.3 | 12.40 | 948.6 | +21.3 |
| 35 | 960.4 | 14.39 | 969.8 | +9.5 |
| 36 | 961.5 | 0.56 | 990.1 | +28.5 |
| 37 | 995.6 | 0.99 | 1013.3 | +17.6 |
| 38 | 1005.2 | 17.61 | 1022.2 | +17.0 |
| 39 | 1063.9 | 1.24 | 1071.6 | +7.6 |
| 40 | 1104.8 | 2.08 | 1118.1 | +13.3 |
| 41 | 1140.3 | 20.50 | 1149.1 | +8.8 |
| 42 | 1173.7 | 226.88 | 1175.0 | +1.3 |
| 43 | 1176.4 | 67.64 | 1184.5 | +8.1 |
| 44 | 1193.9 | 41.63 | 1199.1 | +5.2 |
| 45 | 1200.1 | 91.43 | 1213.2 | +13.0 |
| 46 | 1223.6 | 56.04 | 1227.4 | +3.8 |
| 47 | 1256.5 | 1.90 | 1255.4 | -1.0 |
| 48 | 1292.8 | 148.06 | 1299.3 | +6.5 |
| 49 | 1329.0 | 302.81 | 1346.2 | +17.3 |
| 50 | 1379.2 | 151.35 | 1382.4 | +3.2 |
| 51 | 1393.2 | 15.45 | 1401.6 | +8.4 |
| 52 | 1414.6 | 3.63 | 1423.5 | +8.8 |
| 53 | 1449.6 | 13.05 | 1461.1 | +11.5 |
| 54 | 1479.0 | 3.05 | 1497.1 | +18.1 |
| 55 | 1501.8 | 11.40 | 1520.4 | +18.5 |
| 56 | 1562.7 | 12.44 | 1590.5 | +27.7 |
| 57 | 1632.1 | 10.19 | 1662.0 | +29.9 |
| 58 | 1647.5 | 144.23 | 1666.8 | +19.3 |
| 59 | 1666.0 | 2.66 | 1696.0 | +30.0 |
| 60 | 1682.7 | 16.15 | 1728.8 | +46.1 |
| 61 | 1788.5 | 283.06 | 1820.5 | +32.0 |
| 62 | 3183.1 | 0.80 | 3226.7 | +43.6 |
| 63 | 3189.9 | 8.27 | 3234.4 | +44.6 |
| 64 | 3196.5 | 14.87 | 3239.1 | +42.6 |
| 65 | 3211.8 | 24.40 | 3254.0 | +42.3 |
| 66 | 3247.1 | 4.31 | 3289.9 | +42.8 |
| 67 | 3253.5 | 4.15 | 3297.5 | +44.0 |
| 68 | 3577.2 | 41.19 | 3625.5 | +48.3 |
| 69 | 3694.8 | 27.09 | 3743.7 | +48.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 11 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-28 04:49:19 → 2026-09-28 06:42:41, 6801 s, peak 6.42 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