naphthalene+CH3+ethynyl C13H10
B_663faa2c54 · SMILES C#Cc1ccc2ccc(C)cc2c1 · InChIKey VNIIFBKKVHWGGG-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
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 3495 cm⁻¹ (2.9 µm), 95 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 | 80.5 | 0.77 | 90.2 | +9.8 |
| 2 | 96.7 | 0.00 | 135.1 | +38.4 |
| 3 | 124.8 | 0.39 | 139.3 | +14.5 |
| 4 | 125.4 | 0.31 | 156.2 | +30.8 |
| 5 | 223.7 | 0.10 | 232.7 | +9.0 |
| 6 | 261.8 | 0.72 | 271.2 | +9.4 |
| 7 | 283.0 | 0.27 | 296.1 | +13.1 |
| 8 | 391.9 | 0.32 | 398.4 | +6.4 |
| 9 | 394.9 | 0.44 | 402.9 | +8.0 |
| 10 | 401.2 | 0.40 | 410.1 | +8.9 |
| 11 | 457.6 | 1.54 | 464.3 | +6.8 |
| 12 | 460.2 | 0.02 | 469.8 | +9.6 |
| 13 | 491.7 | 9.28 | 495.6 | +3.9 |
| 14 | 547.8 | 2.00 | 560.3 | +12.5 |
| 15 | 552.6 | 47.56 | 600.9 | +48.3 |
| 16 | 592.6 | 0.38 | 616.5 | +23.9 |
| 17 | 626.6 | 43.19 | 652.1 | +25.5 |
| 18 | 649.7 | 3.18 | 671.4 | +21.6 |
| 19 | 663.8 | 0.14 | 676.9 | +13.1 |
| 20 | 676.0 | 0.23 | 682.2 | +6.3 |
| 21 | 766.1 | 0.44 | 774.9 | +8.9 |
| 22 | 777.1 | 1.24 | 790.5 | +13.4 |
| 23 | 788.9 | 0.30 | 797.6 | +8.8 |
| 24 | 806.7 | 0.05 | 816.6 | +9.9 |
| 25 | 858.9 | 41.59 | 874.8 | +15.9 |
| 26 | 881.2 | 4.96 | 894.9 | +13.6 |
| 27 | 923.7 | 16.68 | 943.1 | +19.4 |
| 28 | 962.7 | 0.26 | 975.6 | +12.9 |
| 29 | 965.5 | 1.21 | 982.6 | +17.1 |
| 30 | 972.8 | 0.28 | 990.1 | +17.3 |
| 31 | 974.2 | 5.98 | 1004.3 | +30.0 |
| 32 | 1040.4 | 4.30 | 1044.6 | +4.2 |
| 33 | 1077.0 | 4.58 | 1087.2 | +10.2 |
| 34 | 1163.4 | 0.92 | 1170.0 | +6.6 |
| 35 | 1185.8 | 0.38 | 1174.8 | -11.0 |
| 36 | 1197.9 | 3.80 | 1209.2 | +11.3 |
| 37 | 1208.7 | 2.72 | 1221.7 | +13.0 |
| 38 | 1241.4 | 2.00 | 1228.6 | -12.8 |
| 39 | 1288.8 | 1.36 | 1294.4 | +5.7 |
| 40 | 1302.3 | 5.11 | 1310.2 | +7.9 |
| 41 | 1373.7 | 0.62 | 1381.5 | +7.7 |
| 42 | 1412.8 | 2.62 | 1406.3 | -6.5 |
| 43 | 1423.3 | 4.35 | 1427.8 | +4.5 |
| 44 | 1443.2 | 0.51 | 1455.3 | +12.1 |
| 45 | 1460.4 | 0.23 | 1481.0 | +20.5 |
| 46 | 1504.3 | 3.76 | 1520.5 | +16.3 |
| 47 | 1512.9 | 5.80 | 1521.4 | +8.5 |
| 48 | 1526.3 | 3.47 | 1537.1 | +10.9 |
| 49 | 1560.9 | 14.92 | 1589.0 | +28.1 |
| 50 | 1614.2 | 0.14 | 1644.2 | +30.0 |
| 51 | 1662.1 | 7.44 | 1694.3 | +32.2 |
| 52 | 1687.9 | 12.97 | 1735.8 | +47.9 |
| 53 | 2223.8 | 4.62 | 2262.8 | +38.9 |
| 54 | 3040.8 | 39.70 | 3076.0 | +35.3 |
| 55 | 3091.0 | 20.48 | 3141.6 | +50.6 |
| 56 | 3127.4 | 15.19 | 3174.4 | +47.1 |
| 57 | 3173.6 | 4.79 | 3217.4 | +43.8 |
| 58 | 3175.0 | 16.29 | 3219.4 | +44.4 |
| 59 | 3183.1 | 7.81 | 3226.7 | +43.6 |
| 60 | 3192.5 | 33.42 | 3235.9 | +43.4 |
| 61 | 3199.7 | 6.64 | 3243.1 | +43.3 |
| 62 | 3215.4 | 12.04 | 3258.3 | +42.9 |
| 63 | 3495.2 | 94.78 | 3529.8 | +34.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 18 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, 2026-09-30 02:16:19 → 2026-09-30 03:08:40, 3141 s, peak 4.21 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