naphthalene+NO2+ethynyl C12H7NO2
B_1194d7a42a · SMILES C#Cc1cc([N+](=O)[O-])cc2ccccc12 · InChIKey MUOAOTDLSXTTFZ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
35 infrared-active bands (500–3500 cm⁻¹); the strongest at 1395 cm⁻¹ (7.2 µm), 376 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)
60 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 | 55.6 | 0.00 | 100.1 | +44.5 |
| 2 | 92.9 | 0.70 | 121.7 | +28.7 |
| 3 | 111.5 | 0.03 | 127.6 | +16.1 |
| 4 | 125.1 | 0.68 | 139.5 | +14.4 |
| 5 | 189.7 | 0.64 | 203.3 | +13.6 |
| 6 | 196.0 | 0.46 | 209.1 | +13.1 |
| 7 | 263.9 | 5.51 | 277.4 | +13.5 |
| 8 | 338.8 | 0.22 | 344.7 | +5.8 |
| 9 | 359.9 | 2.52 | 374.0 | +14.1 |
| 10 | 376.4 | 0.45 | 389.1 | +12.6 |
| 11 | 444.1 | 2.43 | 453.6 | +9.5 |
| 12 | 466.8 | 4.45 | 470.4 | +3.7 |
| 13 | 474.5 | 0.82 | 481.9 | +7.4 |
| 14 | 498.8 | 1.12 | 512.5 | +13.7 |
| 15 | 541.3 | 0.40 | 548.8 | +7.6 |
| 16 | 573.2 | 24.01 | 597.8 | +24.6 |
| 17 | 591.7 | 18.16 | 615.7 | +24.0 |
| 18 | 610.9 | 4.54 | 637.9 | +27.0 |
| 19 | 631.1 | 0.42 | 646.2 | +15.0 |
| 20 | 646.2 | 43.13 | 664.4 | +18.2 |
| 21 | 654.9 | 6.93 | 686.8 | +31.9 |
| 22 | 743.5 | 7.90 | 753.2 | +9.7 |
| 23 | 749.7 | 2.02 | 764.5 | +14.8 |
| 24 | 780.8 | 45.29 | 794.6 | +13.8 |
| 25 | 795.7 | 9.77 | 808.7 | +13.0 |
| 26 | 804.4 | 32.02 | 815.9 | +11.5 |
| 27 | 886.9 | 0.82 | 896.6 | +9.7 |
| 28 | 888.3 | 2.84 | 897.3 | +9.1 |
| 29 | 924.1 | 4.16 | 948.0 | +23.9 |
| 30 | 939.4 | 19.93 | 956.9 | +17.5 |
| 31 | 954.8 | 16.33 | 970.7 | +15.9 |
| 32 | 972.7 | 4.82 | 998.0 | +25.2 |
| 33 | 1003.5 | 0.00 | 1030.3 | +26.8 |
| 34 | 1051.5 | 7.94 | 1060.7 | +9.2 |
| 35 | 1064.0 | 0.24 | 1075.4 | +11.4 |
| 36 | 1117.4 | 50.80 | 1128.3 | +10.9 |
| 37 | 1180.2 | 4.78 | 1172.8 | -7.3 |
| 38 | 1196.4 | 0.11 | 1192.0 | -4.5 |
| 39 | 1232.3 | 0.61 | 1228.3 | -4.0 |
| 40 | 1261.4 | 2.26 | 1256.8 | -4.6 |
| 41 | 1304.7 | 3.55 | 1311.9 | +7.2 |
| 42 | 1379.4 | 64.05 | 1371.8 | -7.6 |
| 43 | 1394.8 | 376.42 | 1423.0 | +28.2 |
| 44 | 1415.5 | 15.75 | 1425.8 | +10.3 |
| 45 | 1417.1 | 5.84 | 1442.5 | +25.4 |
| 46 | 1471.9 | 20.10 | 1481.4 | +9.5 |
| 47 | 1493.9 | 0.29 | 1512.5 | +18.6 |
| 48 | 1559.5 | 16.71 | 1587.5 | +27.9 |
| 49 | 1619.3 | 89.65 | 1646.6 | +27.4 |
| 50 | 1631.3 | 1.18 | 1665.4 | +34.2 |
| 51 | 1664.7 | 96.93 | 1693.8 | +29.0 |
| 52 | 1675.3 | 14.06 | 1717.9 | +42.6 |
| 53 | 2223.1 | 0.25 | 2262.3 | +39.2 |
| 54 | 3189.0 | 0.24 | 3231.4 | +42.4 |
| 55 | 3198.2 | 9.90 | 3240.6 | +42.4 |
| 56 | 3212.2 | 18.57 | 3254.6 | +42.4 |
| 57 | 3222.1 | 11.84 | 3264.9 | +42.8 |
| 58 | 3240.7 | 2.14 | 3283.8 | +43.1 |
| 59 | 3262.3 | 5.21 | 3304.8 | +42.5 |
| 60 | 3492.6 | 86.79 | 3526.8 | +34.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 5 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-hel1-18, 2026-09-27 01:17:12 → 2026-09-27 02:20:27, 3794 s, peak 4.71 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