naphthalene+OCH3+CF3 C12H9F3O
B_0f91a91767 · SMILES COc1ccc2c(C(F)(F)F)cccc2c1 · InChIKey QKIFOHOSISOFQJ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 1313 cm⁻¹ (7.6 µm), 304 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 | 38.1 | 0.06 | 68.3 | +30.2 |
| 2 | 62.2 | 0.73 | 83.1 | +20.9 |
| 3 | 112.7 | 2.64 | 129.3 | +16.6 |
| 4 | 138.1 | 0.52 | 142.8 | +4.7 |
| 5 | 138.2 | 0.35 | 162.3 | +24.1 |
| 6 | 195.8 | 1.41 | 202.7 | +6.8 |
| 7 | 207.5 | 2.86 | 213.7 | +6.3 |
| 8 | 241.7 | 0.10 | 267.7 | +26.0 |
| 9 | 303.4 | 0.65 | 308.7 | +5.3 |
| 10 | 312.6 | 0.31 | 322.8 | +10.2 |
| 11 | 333.9 | 2.43 | 337.6 | +3.8 |
| 12 | 348.9 | 1.56 | 358.2 | +9.3 |
| 13 | 422.0 | 2.60 | 428.4 | +6.4 |
| 14 | 437.6 | 0.86 | 444.4 | +6.8 |
| 15 | 449.0 | 4.47 | 452.7 | +3.7 |
| 16 | 513.0 | 4.78 | 517.6 | +4.6 |
| 17 | 517.9 | 1.97 | 523.2 | +5.3 |
| 18 | 533.4 | 0.00 | 545.1 | +11.7 |
| 19 | 546.0 | 0.63 | 548.6 | +2.6 |
| 20 | 592.5 | 3.53 | 597.8 | +5.3 |
| 21 | 639.0 | 0.11 | 650.9 | +11.8 |
| 22 | 661.3 | 25.86 | 666.0 | +4.7 |
| 23 | 666.8 | 0.07 | 679.2 | +12.3 |
| 24 | 716.0 | 6.58 | 721.1 | +5.1 |
| 25 | 740.2 | 4.33 | 748.1 | +7.9 |
| 26 | 760.8 | 4.83 | 771.6 | +10.8 |
| 27 | 804.4 | 17.96 | 816.3 | +12.0 |
| 28 | 838.5 | 3.91 | 845.7 | +7.2 |
| 29 | 840.1 | 18.14 | 852.3 | +12.2 |
| 30 | 864.3 | 43.01 | 879.5 | +15.3 |
| 31 | 928.7 | 0.43 | 955.1 | +26.3 |
| 32 | 956.7 | 11.64 | 965.9 | +9.2 |
| 33 | 963.3 | 1.88 | 987.6 | +24.3 |
| 34 | 980.7 | 2.12 | 1000.9 | +20.2 |
| 35 | 993.2 | 34.26 | 1013.8 | +20.6 |
| 36 | 1076.0 | 24.78 | 1092.7 | +16.7 |
| 37 | 1097.3 | 30.83 | 1105.6 | +8.3 |
| 38 | 1157.6 | 129.58 | 1162.7 | +5.1 |
| 39 | 1172.2 | 251.83 | 1186.7 | +14.5 |
| 40 | 1184.7 | 57.47 | 1192.0 | +7.3 |
| 41 | 1185.3 | 1.88 | 1194.8 | +9.5 |
| 42 | 1197.2 | 92.99 | 1197.2 | +0.0 |
| 43 | 1219.5 | 25.63 | 1226.5 | +7.0 |
| 44 | 1227.7 | 31.09 | 1236.6 | +8.9 |
| 45 | 1239.2 | 94.33 | 1244.8 | +5.6 |
| 46 | 1282.6 | 30.15 | 1283.9 | +1.3 |
| 47 | 1312.8 | 304.23 | 1319.9 | +7.1 |
| 48 | 1339.6 | 131.52 | 1356.8 | +17.2 |
| 49 | 1402.6 | 12.78 | 1401.9 | -0.7 |
| 50 | 1414.7 | 38.72 | 1422.8 | +8.2 |
| 51 | 1425.1 | 34.92 | 1430.6 | +5.6 |
| 52 | 1489.8 | 21.43 | 1499.1 | +9.3 |
| 53 | 1494.2 | 13.69 | 1507.9 | +13.7 |
| 54 | 1519.8 | 6.09 | 1530.1 | +10.3 |
| 55 | 1526.7 | 15.78 | 1542.4 | +15.7 |
| 56 | 1534.4 | 40.51 | 1544.2 | +9.8 |
| 57 | 1567.1 | 62.46 | 1596.4 | +29.3 |
| 58 | 1638.0 | 24.30 | 1670.8 | +32.7 |
| 59 | 1665.0 | 22.77 | 1693.0 | +28.0 |
| 60 | 1684.5 | 97.38 | 1726.6 | +42.2 |
| 61 | 3027.7 | 47.95 | 3063.6 | +35.9 |
| 62 | 3087.5 | 40.92 | 3135.4 | +47.9 |
| 63 | 3162.2 | 26.50 | 3205.0 | +42.8 |
| 64 | 3182.4 | 5.54 | 3226.2 | +43.8 |
| 65 | 3205.6 | 19.96 | 3248.6 | +42.9 |
| 66 | 3213.7 | 4.29 | 3256.9 | +43.2 |
| 67 | 3216.8 | 10.91 | 3262.0 | +45.1 |
| 68 | 3236.5 | 3.68 | 3280.7 | +44.1 |
| 69 | 3245.8 | 3.66 | 3288.1 | +42.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 13 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-26 07:00:04 → 2026-09-26 08:35:00, 5695 s, peak 5.92 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