naphthalene+CH3+vinyl C13H12
B_84485091e3 · SMILES C=Cc1ccc2cc(C)ccc2c1 · InChIKey MKCAVNLILLVRRN-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
50 infrared-active bands (500–3500 cm⁻¹); the strongest at 3191 cm⁻¹ (3.1 µm), 51 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 | 7.0 | 0.00 | 51.8 | +44.8 |
| 2 | 83.7 | 0.91 | 64.5 | -19.1 |
| 3 | 100.7 | 0.00 | 111.5 | +10.8 |
| 4 | 166.6 | 0.24 | 172.3 | +5.8 |
| 5 | 184.9 | 0.32 | 193.4 | +8.5 |
| 6 | 201.8 | 0.08 | 207.7 | +5.9 |
| 7 | 270.1 | 0.58 | 275.9 | +5.8 |
| 8 | 332.7 | 2.76 | 340.1 | +7.4 |
| 9 | 393.8 | 0.31 | 397.6 | +3.8 |
| 10 | 402.4 | 0.08 | 412.9 | +10.5 |
| 11 | 413.5 | 0.24 | 418.4 | +4.9 |
| 12 | 486.4 | 6.70 | 491.3 | +5.0 |
| 13 | 511.5 | 5.49 | 513.8 | +2.3 |
| 14 | 521.6 | 0.79 | 529.6 | +8.0 |
| 15 | 535.1 | 0.01 | 539.1 | +4.0 |
| 16 | 594.6 | 2.61 | 598.6 | +4.0 |
| 17 | 621.3 | 3.17 | 633.5 | +12.2 |
| 18 | 682.9 | 3.04 | 686.3 | +3.3 |
| 19 | 719.7 | 0.38 | 728.6 | +8.9 |
| 20 | 766.3 | 0.09 | 773.4 | +7.2 |
| 21 | 782.9 | 0.03 | 795.9 | +13.0 |
| 22 | 818.3 | 6.92 | 829.6 | +11.3 |
| 23 | 839.3 | 22.64 | 850.2 | +10.9 |
| 24 | 841.8 | 0.06 | 852.6 | +10.8 |
| 25 | 903.4 | 28.99 | 918.9 | +15.6 |
| 26 | 905.4 | 0.14 | 925.9 | +20.5 |
| 27 | 919.0 | 38.13 | 942.7 | +23.7 |
| 28 | 935.8 | 1.45 | 953.6 | +17.8 |
| 29 | 965.5 | 0.83 | 988.8 | +23.3 |
| 30 | 967.7 | 0.26 | 994.5 | +26.8 |
| 31 | 980.7 | 0.42 | 997.0 | +16.2 |
| 32 | 1035.6 | 14.29 | 1042.2 | +6.6 |
| 33 | 1035.9 | 9.15 | 1048.9 | +13.1 |
| 34 | 1076.3 | 4.38 | 1083.1 | +6.7 |
| 35 | 1081.5 | 5.53 | 1085.1 | +3.6 |
| 36 | 1166.8 | 2.19 | 1160.9 | -5.9 |
| 37 | 1177.7 | 0.78 | 1185.4 | +7.7 |
| 38 | 1201.0 | 4.62 | 1193.1 | -7.9 |
| 39 | 1209.2 | 1.77 | 1211.7 | +2.5 |
| 40 | 1247.6 | 1.99 | 1236.9 | -10.7 |
| 41 | 1290.2 | 0.57 | 1293.9 | +3.7 |
| 42 | 1305.8 | 4.63 | 1310.7 | +4.9 |
| 43 | 1351.5 | 1.06 | 1355.1 | +3.6 |
| 44 | 1390.7 | 2.80 | 1396.8 | +6.1 |
| 45 | 1420.7 | 1.04 | 1410.1 | -10.6 |
| 46 | 1425.8 | 5.16 | 1427.2 | +1.4 |
| 47 | 1443.1 | 0.61 | 1454.8 | +11.6 |
| 48 | 1450.7 | 3.07 | 1468.8 | +18.1 |
| 49 | 1479.0 | 1.26 | 1484.7 | +5.7 |
| 50 | 1512.8 | 5.63 | 1521.9 | +9.2 |
| 51 | 1520.5 | 7.12 | 1526.2 | +5.7 |
| 52 | 1533.2 | 3.40 | 1551.8 | +18.6 |
| 53 | 1554.2 | 12.65 | 1578.2 | +24.1 |
| 54 | 1620.9 | 0.42 | 1651.2 | +30.3 |
| 55 | 1663.9 | 5.33 | 1696.4 | +32.5 |
| 56 | 1686.7 | 15.29 | 1735.2 | +48.5 |
| 57 | 1714.1 | 7.81 | 1745.9 | +31.9 |
| 58 | 3039.0 | 44.33 | 3074.5 | +35.5 |
| 59 | 3088.6 | 21.38 | 3139.3 | +50.8 |
| 60 | 3125.9 | 16.38 | 3173.0 | +47.1 |
| 61 | 3148.0 | 22.31 | 3191.9 | +43.9 |
| 62 | 3170.2 | 3.97 | 3210.9 | +40.7 |
| 63 | 3171.1 | 11.38 | 3215.7 | +44.5 |
| 64 | 3171.9 | 7.38 | 3216.0 | +44.1 |
| 65 | 3174.9 | 17.34 | 3218.3 | +43.4 |
| 66 | 3186.2 | 10.17 | 3231.1 | +44.8 |
| 67 | 3191.1 | 51.44 | 3234.6 | +43.5 |
| 68 | 3192.6 | 10.40 | 3236.3 | +43.7 |
| 69 | 3247.7 | 16.81 | 3292.2 | +44.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 21 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 14:06:18 → 2026-09-30 15:09:23, 3784 s, peak 4.7 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