biphenylene+ethynyl C14H8
A2_26664f6a75 · SMILES C#Cc1cccc2c1-c1ccccc1-2 · InChIKey IMAQRTSSZCLLKB-UHFFFAOYSA-N
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), 82 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 | 94.1 | 0.64 | 107.5 | +13.4 |
| 2 | 97.1 | 0.18 | 113.7 | +16.6 |
| 3 | 107.2 | 1.29 | 121.4 | +14.2 |
| 4 | 179.4 | 0.67 | 197.3 | +17.9 |
| 5 | 230.8 | 0.97 | 245.3 | +14.6 |
| 6 | 318.4 | 0.19 | 326.9 | +8.6 |
| 7 | 371.3 | 0.00 | 387.4 | +16.1 |
| 8 | 382.7 | 0.13 | 388.8 | +6.1 |
| 9 | 435.2 | 0.80 | 437.9 | +2.7 |
| 10 | 444.3 | 0.43 | 451.0 | +6.7 |
| 11 | 464.6 | 0.00 | 477.1 | +12.6 |
| 12 | 535.7 | 1.57 | 543.4 | +7.6 |
| 13 | 549.5 | 35.78 | 575.5 | +26.0 |
| 14 | 566.6 | 11.71 | 604.4 | +37.8 |
| 15 | 599.0 | 1.57 | 636.2 | +37.1 |
| 16 | 626.7 | 0.21 | 639.3 | +12.7 |
| 17 | 627.0 | 38.79 | 644.2 | +17.2 |
| 18 | 639.8 | 0.75 | 675.3 | +35.5 |
| 19 | 695.3 | 4.00 | 701.6 | +6.3 |
| 20 | 719.2 | 2.76 | 741.0 | +21.8 |
| 21 | 738.5 | 0.63 | 747.5 | +9.0 |
| 22 | 758.9 | 58.36 | 772.0 | +13.1 |
| 23 | 780.1 | 27.66 | 795.9 | +15.7 |
| 24 | 831.2 | 3.72 | 847.5 | +16.3 |
| 25 | 887.1 | 4.68 | 896.2 | +9.1 |
| 26 | 894.5 | 0.03 | 920.3 | +25.8 |
| 27 | 904.5 | 0.97 | 940.6 | +36.1 |
| 28 | 925.5 | 2.96 | 961.1 | +35.6 |
| 29 | 958.6 | 0.40 | 992.8 | +34.1 |
| 30 | 973.6 | 0.01 | 1002.8 | +29.2 |
| 31 | 999.7 | 10.44 | 1006.1 | +6.4 |
| 32 | 1020.7 | 2.11 | 1026.1 | +5.4 |
| 33 | 1045.8 | 2.60 | 1052.6 | +6.8 |
| 34 | 1086.7 | 1.98 | 1096.7 | +10.0 |
| 35 | 1117.3 | 0.02 | 1127.1 | +9.7 |
| 36 | 1149.0 | 4.39 | 1157.7 | +8.7 |
| 37 | 1184.5 | 9.12 | 1176.5 | -8.0 |
| 38 | 1195.9 | 5.86 | 1189.6 | -6.3 |
| 39 | 1218.4 | 8.69 | 1232.8 | +14.4 |
| 40 | 1246.5 | 3.26 | 1247.2 | +0.7 |
| 41 | 1313.3 | 3.34 | 1298.1 | -15.1 |
| 42 | 1322.0 | 32.88 | 1321.4 | -0.6 |
| 43 | 1417.3 | 10.43 | 1430.8 | +13.5 |
| 44 | 1466.3 | 23.60 | 1477.4 | +11.1 |
| 45 | 1494.3 | 8.77 | 1508.8 | +14.5 |
| 46 | 1497.0 | 1.66 | 1514.7 | +17.7 |
| 47 | 1521.2 | 0.09 | 1536.8 | +15.6 |
| 48 | 1626.5 | 0.48 | 1674.3 | +47.8 |
| 49 | 1651.0 | 1.95 | 1687.0 | +36.0 |
| 50 | 1652.9 | 0.26 | 1696.6 | +43.6 |
| 51 | 1722.7 | 0.30 | 1751.7 | +29.0 |
| 52 | 2224.5 | 2.02 | 2263.6 | +39.1 |
| 53 | 3184.7 | 0.48 | 3227.8 | +43.0 |
| 54 | 3190.8 | 4.73 | 3233.8 | +43.0 |
| 55 | 3198.1 | 14.10 | 3241.0 | +42.9 |
| 56 | 3208.3 | 1.09 | 3251.2 | +42.9 |
| 57 | 3209.3 | 37.83 | 3252.0 | +42.7 |
| 58 | 3215.6 | 38.47 | 3258.1 | +42.5 |
| 59 | 3216.2 | 2.25 | 3258.7 | +42.5 |
| 60 | 3494.9 | 82.01 | 3529.5 | +34.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 4 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-hel1-12, 2026-09-21 12:54:19 → 2026-09-21 13:48:57, 3278 s, peak 4.42 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