anthracene+ethynyl C16H10
A2_04af6632de · SMILES C#Cc1c2ccccc2cc2ccccc12 · InChIKey WSZBYXQREMPYLP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
37 infrared-active bands (500–3500 cm⁻¹); the strongest at 3494 cm⁻¹ (2.9 µm), 93 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)
72 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 | 78.7 | 0.18 | 90.1 | +11.4 |
| 2 | 113.7 | 1.41 | 121.6 | +7.8 |
| 3 | 118.3 | 0.01 | 125.4 | +7.0 |
| 4 | 148.4 | 0.13 | 161.4 | +13.0 |
| 5 | 234.4 | 2.23 | 238.0 | +3.7 |
| 6 | 239.1 | 0.00 | 254.1 | +15.0 |
| 7 | 275.6 | 0.66 | 283.6 | +8.1 |
| 8 | 371.0 | 0.20 | 384.3 | +13.3 |
| 9 | 391.9 | 0.54 | 397.7 | +5.9 |
| 10 | 394.3 | 0.31 | 401.9 | +7.6 |
| 11 | 453.1 | 4.52 | 459.5 | +6.4 |
| 12 | 466.7 | 1.40 | 476.3 | +9.6 |
| 13 | 475.7 | 0.56 | 481.1 | +5.4 |
| 14 | 487.6 | 0.00 | 492.9 | +5.3 |
| 15 | 506.9 | 0.00 | 518.3 | +11.3 |
| 16 | 539.1 | 40.29 | 583.0 | +43.9 |
| 17 | 571.0 | 5.53 | 598.9 | +27.9 |
| 18 | 596.1 | 1.02 | 619.1 | +23.1 |
| 19 | 632.8 | 1.74 | 639.5 | +6.7 |
| 20 | 640.5 | 45.12 | 660.0 | +19.6 |
| 21 | 651.4 | 16.76 | 660.5 | +9.1 |
| 22 | 656.7 | 2.86 | 681.2 | +24.5 |
| 23 | 697.0 | 0.18 | 702.4 | +5.4 |
| 24 | 755.8 | 56.74 | 762.3 | +6.5 |
| 25 | 757.0 | 0.00 | 770.0 | +13.0 |
| 26 | 777.5 | 0.00 | 786.2 | +8.6 |
| 27 | 802.1 | 7.38 | 817.7 | +15.7 |
| 28 | 866.7 | 14.47 | 876.5 | +9.7 |
| 29 | 872.4 | 1.30 | 879.4 | +7.0 |
| 30 | 875.4 | 0.05 | 881.7 | +6.3 |
| 31 | 875.7 | 0.01 | 888.2 | +12.5 |
| 32 | 907.4 | 18.45 | 930.5 | +23.2 |
| 33 | 941.5 | 0.08 | 945.6 | +4.1 |
| 34 | 962.7 | 0.00 | 993.8 | +31.1 |
| 35 | 965.6 | 3.39 | 996.9 | +31.3 |
| 36 | 993.7 | 0.00 | 1021.7 | +28.1 |
| 37 | 994.6 | 0.01 | 1022.5 | +27.8 |
| 38 | 1046.2 | 0.24 | 1056.3 | +10.1 |
| 39 | 1047.5 | 5.44 | 1057.7 | +10.2 |
| 40 | 1055.9 | 3.74 | 1071.1 | +15.2 |
| 41 | 1136.2 | 0.41 | 1134.1 | -2.1 |
| 42 | 1182.6 | 2.06 | 1151.4 | -31.2 |
| 43 | 1191.7 | 2.83 | 1193.3 | +1.5 |
| 44 | 1204.5 | 0.00 | 1204.3 | -0.1 |
| 45 | 1215.7 | 0.57 | 1212.6 | -3.1 |
| 46 | 1265.7 | 1.83 | 1263.7 | -2.0 |
| 47 | 1298.7 | 3.51 | 1308.9 | +10.2 |
| 48 | 1316.2 | 1.32 | 1323.7 | +7.5 |
| 49 | 1356.6 | 0.97 | 1325.0 | -31.6 |
| 50 | 1371.2 | 11.72 | 1396.0 | +24.8 |
| 51 | 1422.2 | 0.01 | 1430.9 | +8.7 |
| 52 | 1428.1 | 1.02 | 1438.3 | +10.3 |
| 53 | 1451.2 | 2.68 | 1472.0 | +20.8 |
| 54 | 1493.8 | 6.85 | 1500.6 | +6.9 |
| 55 | 1495.9 | 2.22 | 1513.1 | +17.2 |
| 56 | 1534.6 | 0.01 | 1555.3 | +20.7 |
| 57 | 1573.7 | 4.95 | 1605.2 | +31.5 |
| 58 | 1608.8 | 0.11 | 1642.7 | +33.9 |
| 59 | 1626.5 | 0.21 | 1653.4 | +26.9 |
| 60 | 1675.3 | 1.94 | 1719.4 | +44.2 |
| 61 | 1685.7 | 5.80 | 1721.4 | +35.7 |
| 62 | 2208.1 | 4.61 | 2247.6 | +39.5 |
| 63 | 3175.0 | 3.32 | 3220.5 | +45.5 |
| 64 | 3180.2 | 0.08 | 3223.7 | +43.5 |
| 65 | 3181.4 | 4.98 | 3224.0 | +42.7 |
| 66 | 3191.3 | 8.65 | 3234.4 | +43.1 |
| 67 | 3191.6 | 26.64 | 3234.7 | +43.0 |
| 68 | 3205.9 | 37.75 | 3248.8 | +42.8 |
| 69 | 3206.0 | 26.95 | 3249.1 | +43.0 |
| 70 | 3220.0 | 26.73 | 3263.8 | +43.7 |
| 71 | 3220.6 | 3.53 | 3264.5 | +43.9 |
| 72 | 3493.6 | 93.05 | 3528.3 | +34.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 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, 2026-09-20 04:02:25 → 2026-09-20 05:29:57, 5252 s, peak 5.98 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