naphthalene+OCH3+CF3 C12H9F3O
B_14190f0a88 · SMILES COc1ccc2cc(C(F)(F)F)ccc2c1 · InChIKey KVJCGRHDDQHZIH-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 1248 cm⁻¹ (8.0 µm), 343 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 | 23.8 | 0.17 | 58.5 | +34.7 |
| 2 | 53.0 | 0.18 | 68.8 | +15.8 |
| 3 | 105.1 | 3.36 | 128.8 | +23.6 |
| 4 | 128.7 | 0.47 | 135.3 | +6.6 |
| 5 | 158.2 | 0.07 | 176.7 | +18.5 |
| 6 | 190.2 | 2.10 | 196.2 | +6.0 |
| 7 | 202.9 | 2.06 | 210.1 | +7.2 |
| 8 | 241.6 | 0.13 | 268.6 | +27.1 |
| 9 | 269.6 | 1.40 | 273.0 | +3.5 |
| 10 | 299.4 | 0.46 | 313.1 | +13.7 |
| 11 | 342.9 | 1.14 | 349.8 | +6.9 |
| 12 | 408.7 | 0.01 | 419.3 | +10.6 |
| 13 | 417.7 | 0.51 | 424.8 | +7.1 |
| 14 | 420.1 | 2.94 | 427.0 | +6.9 |
| 15 | 480.7 | 10.11 | 484.3 | +3.6 |
| 16 | 491.4 | 8.14 | 493.6 | +2.2 |
| 17 | 525.4 | 0.16 | 533.8 | +8.4 |
| 18 | 530.1 | 13.42 | 535.1 | +5.0 |
| 19 | 535.0 | 9.22 | 540.9 | +5.9 |
| 20 | 581.0 | 1.18 | 585.9 | +4.9 |
| 21 | 615.4 | 0.45 | 623.7 | +8.3 |
| 22 | 655.3 | 1.62 | 658.5 | +3.2 |
| 23 | 690.1 | 2.50 | 705.1 | +15.0 |
| 24 | 711.4 | 6.33 | 716.6 | +5.2 |
| 25 | 765.1 | 4.98 | 771.7 | +6.6 |
| 26 | 766.7 | 0.32 | 779.3 | +12.5 |
| 27 | 818.5 | 5.76 | 830.4 | +11.9 |
| 28 | 833.6 | 14.36 | 842.2 | +8.7 |
| 29 | 834.2 | 1.79 | 844.9 | +10.7 |
| 30 | 870.6 | 39.89 | 886.2 | +15.5 |
| 31 | 924.8 | 25.40 | 941.1 | +16.4 |
| 32 | 938.5 | 43.80 | 946.2 | +7.8 |
| 33 | 959.4 | 0.61 | 987.4 | +28.0 |
| 34 | 970.0 | 0.91 | 988.2 | +18.2 |
| 35 | 979.1 | 1.76 | 995.8 | +16.6 |
| 36 | 1072.0 | 40.35 | 1089.4 | +17.4 |
| 37 | 1091.5 | 87.36 | 1099.7 | +8.2 |
| 38 | 1159.1 | 9.93 | 1158.0 | -1.0 |
| 39 | 1178.3 | 257.01 | 1184.3 | +6.0 |
| 40 | 1183.7 | 29.73 | 1189.3 | +5.6 |
| 41 | 1185.0 | 0.72 | 1195.7 | +10.7 |
| 42 | 1205.6 | 73.09 | 1203.5 | -2.1 |
| 43 | 1212.5 | 115.83 | 1227.5 | +15.0 |
| 44 | 1231.5 | 17.11 | 1234.8 | +3.4 |
| 45 | 1248.0 | 342.79 | 1254.0 | +6.0 |
| 46 | 1300.9 | 9.01 | 1305.1 | +4.2 |
| 47 | 1309.0 | 131.50 | 1313.7 | +4.7 |
| 48 | 1344.0 | 325.73 | 1361.5 | +17.5 |
| 49 | 1382.8 | 11.03 | 1388.6 | +5.9 |
| 50 | 1425.3 | 46.27 | 1430.6 | +5.2 |
| 51 | 1442.4 | 15.33 | 1442.7 | +0.3 |
| 52 | 1464.7 | 12.66 | 1482.4 | +17.7 |
| 53 | 1496.5 | 32.87 | 1504.3 | +7.7 |
| 54 | 1520.0 | 6.22 | 1531.2 | +11.2 |
| 55 | 1533.0 | 59.64 | 1543.8 | +10.7 |
| 56 | 1541.7 | 78.40 | 1559.9 | +18.2 |
| 57 | 1559.7 | 10.79 | 1587.3 | +27.6 |
| 58 | 1632.3 | 7.35 | 1663.2 | +30.9 |
| 59 | 1673.1 | 60.54 | 1701.0 | +28.0 |
| 60 | 1689.6 | 103.43 | 1734.2 | +44.6 |
| 61 | 3029.3 | 48.34 | 3065.1 | +35.8 |
| 62 | 3090.2 | 39.82 | 3138.0 | +47.8 |
| 63 | 3162.6 | 26.27 | 3205.4 | +42.8 |
| 64 | 3186.5 | 8.06 | 3230.0 | +43.5 |
| 65 | 3189.8 | 7.58 | 3232.9 | +43.1 |
| 66 | 3212.4 | 10.24 | 3255.4 | +43.0 |
| 67 | 3215.6 | 3.68 | 3259.7 | +44.1 |
| 68 | 3218.7 | 9.98 | 3262.4 | +43.8 |
| 69 | 3219.8 | 7.87 | 3263.7 | +43.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 11 cm⁻¹; wb97x max |Δω| 17 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 14:46:10 → 2026-09-26 16:21:14, 5704 s, peak 5.83 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