naphthalene+CH3+CF3 C12H9F3
B_13a9d80434 · SMILES FC(F)(F)Cc1ccc2ccccc2c1 · InChIKey SMYNKUZNBBKATN-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1184 cm⁻¹ (8.4 µm), 212 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)
66 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 | 32.2 | 0.22 | 49.9 | +17.7 |
| 2 | 53.8 | 0.31 | 70.7 | +16.9 |
| 3 | 70.7 | 0.33 | 82.5 | +11.8 |
| 4 | 144.3 | 1.13 | 151.7 | +7.3 |
| 5 | 185.7 | 0.63 | 193.7 | +8.0 |
| 6 | 232.2 | 0.43 | 237.2 | +5.0 |
| 7 | 281.4 | 0.25 | 288.2 | +6.9 |
| 8 | 300.9 | 1.05 | 308.1 | +7.3 |
| 9 | 361.7 | 0.97 | 363.9 | +2.2 |
| 10 | 404.1 | 0.01 | 414.2 | +10.1 |
| 11 | 421.8 | 1.79 | 426.7 | +4.9 |
| 12 | 481.0 | 2.56 | 486.3 | +5.2 |
| 13 | 492.8 | 9.56 | 496.6 | +3.8 |
| 14 | 524.2 | 1.55 | 530.6 | +6.4 |
| 15 | 526.8 | 0.67 | 531.9 | +5.1 |
| 16 | 529.0 | 0.57 | 534.3 | +5.3 |
| 17 | 553.0 | 8.30 | 557.9 | +4.9 |
| 18 | 624.6 | 6.44 | 635.8 | +11.1 |
| 19 | 639.8 | 1.82 | 643.0 | +3.3 |
| 20 | 679.8 | 11.58 | 687.8 | +8.0 |
| 21 | 750.0 | 5.82 | 756.7 | +6.8 |
| 22 | 771.4 | 27.26 | 782.4 | +11.0 |
| 23 | 783.3 | 0.22 | 792.3 | +9.0 |
| 24 | 786.9 | 6.13 | 798.7 | +11.8 |
| 25 | 827.6 | 40.55 | 838.7 | +11.0 |
| 26 | 846.7 | 1.75 | 858.0 | +11.3 |
| 27 | 879.1 | 5.13 | 894.6 | +15.5 |
| 28 | 899.5 | 1.67 | 906.1 | +6.5 |
| 29 | 909.0 | 3.89 | 927.2 | +18.2 |
| 30 | 951.7 | 10.53 | 954.8 | +3.0 |
| 31 | 955.0 | 1.48 | 984.5 | +29.6 |
| 32 | 965.0 | 2.07 | 990.5 | +25.5 |
| 33 | 982.4 | 3.55 | 995.9 | +13.4 |
| 34 | 991.5 | 0.02 | 1022.8 | +31.2 |
| 35 | 1051.2 | 2.32 | 1059.9 | +8.7 |
| 36 | 1121.8 | 75.42 | 1128.0 | +6.2 |
| 37 | 1158.3 | 2.60 | 1161.8 | +3.5 |
| 38 | 1184.0 | 212.01 | 1169.2 | -14.8 |
| 39 | 1187.6 | 35.36 | 1191.6 | +4.0 |
| 40 | 1191.6 | 39.56 | 1200.9 | +9.3 |
| 41 | 1207.6 | 19.28 | 1215.0 | +7.4 |
| 42 | 1247.9 | 4.87 | 1244.7 | -3.2 |
| 43 | 1281.4 | 126.87 | 1290.7 | +9.3 |
| 44 | 1290.4 | 81.30 | 1305.0 | +14.5 |
| 45 | 1300.8 | 15.46 | 1311.0 | +10.2 |
| 46 | 1323.2 | 91.92 | 1334.7 | +11.5 |
| 47 | 1395.5 | 58.08 | 1396.0 | +0.5 |
| 48 | 1409.5 | 9.14 | 1416.3 | +6.7 |
| 49 | 1415.5 | 3.67 | 1420.9 | +5.4 |
| 50 | 1424.9 | 2.95 | 1431.3 | +6.4 |
| 51 | 1489.2 | 0.25 | 1503.2 | +14.0 |
| 52 | 1504.8 | 6.20 | 1508.4 | +3.6 |
| 53 | 1521.2 | 0.06 | 1535.6 | +14.4 |
| 54 | 1564.8 | 7.95 | 1592.1 | +27.4 |
| 55 | 1628.3 | 0.11 | 1660.0 | +31.8 |
| 56 | 1663.6 | 6.24 | 1690.5 | +26.9 |
| 57 | 1691.4 | 0.70 | 1738.0 | +46.6 |
| 58 | 3078.6 | 17.74 | 3119.7 | +41.1 |
| 59 | 3125.7 | 5.55 | 3175.6 | +49.9 |
| 60 | 3176.9 | 2.83 | 3221.2 | +44.4 |
| 61 | 3178.4 | 8.78 | 3222.2 | +43.8 |
| 62 | 3180.9 | 10.16 | 3224.5 | +43.6 |
| 63 | 3183.7 | 0.09 | 3226.7 | +43.0 |
| 64 | 3196.1 | 31.21 | 3239.1 | +43.0 |
| 65 | 3201.2 | 23.81 | 3244.4 | +43.2 |
| 66 | 3209.3 | 27.03 | 3252.1 | +42.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 23 cm⁻¹; wb97x max |Δω| 7 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-hel1-16, 2026-09-27 21:55:54 → 2026-09-27 23:06:13, 4218 s, peak 5.15 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