biphenylene+OCH3 C13H10O
A2_26a9174202 · SMILES COc1cccc2c1-c1ccccc1-2 · InChIKey PTZLGASAUSACLM-UHFFFAOYSA-N
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 1306 cm⁻¹ (7.7 µm), 200 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 | 66.9 | 4.65 | 85.4 | +18.5 |
| 2 | 109.1 | 0.93 | 122.5 | +13.5 |
| 3 | 130.9 | 1.00 | 141.5 | +10.6 |
| 4 | 135.9 | 1.10 | 143.8 | +7.8 |
| 5 | 210.1 | 0.00 | 208.1 | -2.0 |
| 6 | 273.2 | 0.37 | 276.7 | +3.5 |
| 7 | 281.7 | 0.56 | 290.9 | +9.2 |
| 8 | 329.9 | 0.01 | 335.8 | +5.9 |
| 9 | 367.3 | 1.99 | 372.1 | +4.8 |
| 10 | 409.7 | 1.18 | 413.4 | +3.8 |
| 11 | 413.1 | 1.05 | 416.2 | +3.1 |
| 12 | 466.6 | 0.00 | 479.5 | +12.9 |
| 13 | 549.6 | 0.28 | 562.4 | +12.8 |
| 14 | 579.2 | 4.18 | 584.5 | +5.2 |
| 15 | 600.2 | 1.04 | 606.0 | +5.8 |
| 16 | 610.7 | 0.19 | 626.4 | +15.6 |
| 17 | 637.1 | 3.14 | 640.6 | +3.5 |
| 18 | 706.6 | 1.27 | 719.0 | +12.4 |
| 19 | 711.7 | 8.16 | 727.8 | +16.1 |
| 20 | 736.1 | 1.09 | 745.6 | +9.5 |
| 21 | 755.1 | 66.20 | 768.6 | +13.5 |
| 22 | 767.2 | 28.05 | 782.6 | +15.3 |
| 23 | 819.9 | 3.67 | 833.1 | +13.1 |
| 24 | 871.8 | 0.70 | 895.1 | +23.3 |
| 25 | 886.7 | 4.53 | 899.6 | +12.9 |
| 26 | 893.6 | 0.52 | 916.4 | +22.8 |
| 27 | 919.0 | 3.55 | 951.1 | +32.1 |
| 28 | 944.1 | 0.50 | 979.0 | +34.9 |
| 29 | 968.0 | 0.01 | 1001.4 | +33.4 |
| 30 | 1000.7 | 8.35 | 1004.6 | +3.9 |
| 31 | 1017.2 | 8.46 | 1022.7 | +5.5 |
| 32 | 1048.1 | 14.29 | 1057.4 | +9.4 |
| 33 | 1079.2 | 37.07 | 1090.8 | +11.7 |
| 34 | 1092.6 | 9.83 | 1104.8 | +12.2 |
| 35 | 1121.8 | 5.56 | 1132.4 | +10.5 |
| 36 | 1149.0 | 7.96 | 1157.7 | +8.7 |
| 37 | 1183.0 | 0.78 | 1180.8 | -2.2 |
| 38 | 1193.3 | 1.96 | 1185.8 | -7.5 |
| 39 | 1199.5 | 6.86 | 1195.2 | -4.3 |
| 40 | 1213.6 | 9.76 | 1217.2 | +3.6 |
| 41 | 1248.0 | 33.06 | 1260.5 | +12.6 |
| 42 | 1306.3 | 200.35 | 1284.7 | -21.6 |
| 43 | 1317.1 | 117.58 | 1315.0 | -2.1 |
| 44 | 1320.1 | 16.37 | 1331.0 | +11.0 |
| 45 | 1433.2 | 3.37 | 1442.7 | +9.5 |
| 46 | 1468.1 | 27.79 | 1480.0 | +11.9 |
| 47 | 1492.4 | 13.69 | 1501.7 | +9.3 |
| 48 | 1494.4 | 32.84 | 1506.2 | +11.8 |
| 49 | 1520.9 | 8.59 | 1528.6 | +7.7 |
| 50 | 1521.8 | 6.70 | 1535.7 | +13.9 |
| 51 | 1524.0 | 77.74 | 1538.8 | +14.7 |
| 52 | 1535.7 | 7.87 | 1541.8 | +6.2 |
| 53 | 1638.4 | 18.79 | 1683.3 | +45.0 |
| 54 | 1653.3 | 35.54 | 1690.9 | +37.6 |
| 55 | 1657.7 | 27.84 | 1698.7 | +41.0 |
| 56 | 1728.4 | 46.28 | 1754.8 | +26.4 |
| 57 | 3026.9 | 69.52 | 3062.8 | +35.9 |
| 58 | 3086.8 | 43.04 | 3134.9 | +48.2 |
| 59 | 3157.5 | 24.01 | 3200.6 | +43.1 |
| 60 | 3181.8 | 0.62 | 3225.2 | +43.3 |
| 61 | 3187.9 | 9.46 | 3231.6 | +43.7 |
| 62 | 3195.3 | 15.99 | 3238.5 | +43.2 |
| 63 | 3205.9 | 32.27 | 3248.9 | +43.0 |
| 64 | 3212.8 | 29.39 | 3255.6 | +42.8 |
| 65 | 3213.3 | 9.26 | 3256.3 | +42.9 |
| 66 | 3222.7 | 16.81 | 3267.4 | +44.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 13 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-10, 2026-09-21 10:49:09 → 2026-09-21 11:53:56, 3886 s, peak 4.86 GB, deck 97ed2d67c66b
- 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