phenanthrene+CONH2 C15H11NO
A2_0efbc8f50c · SMILES NC(=O)c1ccc2ccc3ccccc3c2c1 · InChIKey VJLPGQYJETUIQE-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
49 infrared-active bands (500–3500 cm⁻¹); the strongest at 1366 cm⁻¹ (7.3 µm), 268 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)
78 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 | 51.7 | 8.92 | 82.1 | +30.4 |
| 2 | 63.8 | 0.49 | 88.0 | +24.1 |
| 3 | 108.3 | 0.49 | 119.4 | +11.1 |
| 4 | 128.4 | 2.99 | 136.3 | +7.9 |
| 5 | 152.8 | 1.56 | 164.3 | +11.4 |
| 6 | 246.1 | 0.35 | 255.3 | +9.2 |
| 7 | 258.0 | 4.81 | 267.8 | +9.8 |
| 8 | 275.5 | 1.05 | 285.8 | +10.3 |
| 9 | 317.4 | 0.15 | 321.4 | +3.9 |
| 10 | 403.2 | 8.49 | 416.8 | +13.6 |
| 11 | 413.6 | 88.49 | 425.6 | +12.0 |
| 12 | 432.8 | 64.31 | 445.8 | +12.9 |
| 13 | 440.4 | 36.34 | 453.4 | +13.0 |
| 14 | 445.5 | 10.10 | 460.7 | +15.2 |
| 15 | 494.6 | 27.04 | 506.6 | +12.0 |
| 16 | 518.2 | 3.33 | 524.8 | +6.6 |
| 17 | 540.6 | 4.72 | 548.1 | +7.5 |
| 18 | 552.8 | 21.94 | 566.7 | +13.9 |
| 19 | 569.4 | 5.39 | 584.5 | +15.1 |
| 20 | 581.8 | 23.24 | 591.6 | +9.9 |
| 21 | 619.5 | 23.06 | 635.6 | +16.1 |
| 22 | 640.4 | 3.97 | 645.1 | +4.7 |
| 23 | 690.0 | 16.20 | 699.1 | +9.1 |
| 24 | 722.1 | 11.46 | 736.4 | +14.3 |
| 25 | 730.6 | 4.13 | 736.6 | +6.0 |
| 26 | 755.7 | 51.50 | 764.9 | +9.2 |
| 27 | 767.2 | 7.02 | 776.1 | +8.9 |
| 28 | 776.0 | 4.28 | 788.6 | +12.7 |
| 29 | 803.7 | 0.51 | 817.7 | +14.0 |
| 30 | 822.1 | 16.70 | 836.6 | +14.5 |
| 31 | 863.9 | 36.03 | 880.8 | +16.8 |
| 32 | 886.5 | 6.46 | 897.9 | +11.4 |
| 33 | 889.5 | 0.29 | 904.7 | +15.2 |
| 34 | 895.5 | 1.35 | 905.7 | +10.2 |
| 35 | 937.1 | 3.55 | 957.2 | +20.2 |
| 36 | 953.0 | 6.04 | 980.9 | +27.9 |
| 37 | 959.8 | 0.60 | 988.2 | +28.5 |
| 38 | 977.1 | 0.09 | 1010.4 | +33.3 |
| 39 | 989.4 | 0.03 | 1019.0 | +29.6 |
| 40 | 1043.7 | 2.69 | 1051.8 | +8.1 |
| 41 | 1070.1 | 5.59 | 1077.7 | +7.6 |
| 42 | 1106.4 | 7.35 | 1121.5 | +15.1 |
| 43 | 1125.2 | 4.97 | 1133.3 | +8.1 |
| 44 | 1150.7 | 0.34 | 1162.8 | +12.1 |
| 45 | 1185.1 | 1.13 | 1168.8 | -16.3 |
| 46 | 1191.3 | 0.53 | 1190.5 | -0.8 |
| 47 | 1199.9 | 1.14 | 1201.2 | +1.3 |
| 48 | 1239.1 | 3.52 | 1229.8 | -9.3 |
| 49 | 1254.5 | 0.11 | 1262.0 | +7.5 |
| 50 | 1274.8 | 17.09 | 1281.8 | +7.0 |
| 51 | 1306.3 | 24.38 | 1309.7 | +3.4 |
| 52 | 1329.8 | 20.25 | 1336.3 | +6.4 |
| 53 | 1365.6 | 267.66 | 1363.5 | -2.1 |
| 54 | 1384.9 | 16.89 | 1379.8 | -5.1 |
| 55 | 1400.9 | 46.21 | 1408.4 | +7.5 |
| 56 | 1446.6 | 38.24 | 1461.9 | +15.3 |
| 57 | 1471.0 | 4.78 | 1484.9 | +14.0 |
| 58 | 1472.9 | 7.04 | 1486.2 | +13.3 |
| 59 | 1501.5 | 0.97 | 1514.8 | +13.3 |
| 60 | 1558.3 | 3.82 | 1583.5 | +25.3 |
| 61 | 1570.3 | 5.37 | 1595.9 | +25.7 |
| 62 | 1616.6 | 1.56 | 1649.3 | +32.8 |
| 63 | 1646.2 | 197.09 | 1665.2 | +19.0 |
| 64 | 1662.0 | 6.37 | 1691.7 | +29.8 |
| 65 | 1669.0 | 17.46 | 1712.5 | +43.5 |
| 66 | 1676.0 | 1.40 | 1721.1 | +45.0 |
| 67 | 1784.2 | 213.59 | 1815.6 | +31.4 |
| 68 | 3177.0 | 0.24 | 3221.3 | +44.3 |
| 69 | 3180.2 | 5.66 | 3223.5 | +43.3 |
| 70 | 3182.1 | 5.01 | 3225.8 | +43.7 |
| 71 | 3191.7 | 6.16 | 3234.6 | +43.0 |
| 72 | 3196.6 | 34.92 | 3239.5 | +42.9 |
| 73 | 3203.2 | 29.90 | 3247.9 | +44.7 |
| 74 | 3206.6 | 31.30 | 3249.4 | +42.8 |
| 75 | 3218.2 | 12.14 | 3262.8 | +44.6 |
| 76 | 3240.2 | 1.58 | 3286.0 | +45.8 |
| 77 | 3577.1 | 42.07 | 3625.6 | +48.5 |
| 78 | 3695.3 | 25.97 | 3744.4 | +49.2 |
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: 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-hel1-11, 2026-09-20 17:13:57 → 2026-09-20 19:13:33, 7176 s, peak 6.72 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