phenanthrene+CN C15H9N
A2_3b49468c8c · SMILES N#Cc1cccc2c1ccc1ccccc12 · InChIKey HZFNJOLNDQWEDY-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 2340 cm⁻¹ (4.3 µm), 39 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)
69 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 | 58.4 | 1.35 | 69.8 | +11.4 |
| 2 | 99.0 | 0.25 | 118.8 | +19.8 |
| 3 | 126.2 | 5.15 | 144.8 | +18.7 |
| 4 | 150.9 | 3.15 | 166.8 | +16.0 |
| 5 | 233.0 | 0.93 | 236.8 | +3.9 |
| 6 | 245.4 | 0.00 | 261.3 | +15.8 |
| 7 | 255.5 | 0.81 | 264.3 | +8.8 |
| 8 | 375.1 | 1.31 | 384.3 | +9.3 |
| 9 | 390.8 | 1.90 | 407.8 | +17.0 |
| 10 | 426.5 | 5.00 | 431.4 | +4.9 |
| 11 | 427.7 | 1.31 | 440.0 | +12.3 |
| 12 | 472.4 | 2.93 | 480.1 | +7.6 |
| 13 | 508.9 | 3.07 | 519.1 | +10.2 |
| 14 | 515.5 | 0.14 | 519.3 | +3.8 |
| 15 | 524.4 | 0.15 | 534.8 | +10.5 |
| 16 | 575.7 | 3.65 | 582.0 | +6.4 |
| 17 | 585.5 | 0.34 | 598.9 | +13.4 |
| 18 | 612.5 | 0.01 | 623.2 | +10.7 |
| 19 | 633.5 | 3.82 | 645.4 | +11.9 |
| 20 | 671.9 | 2.74 | 678.2 | +6.4 |
| 21 | 726.0 | 2.44 | 732.0 | +5.9 |
| 22 | 728.2 | 0.83 | 738.4 | +10.2 |
| 23 | 767.3 | 16.23 | 779.9 | +12.6 |
| 24 | 775.3 | 36.86 | 789.5 | +14.1 |
| 25 | 828.8 | 31.76 | 841.3 | +12.4 |
| 26 | 834.5 | 1.22 | 843.9 | +9.4 |
| 27 | 854.0 | 14.64 | 869.3 | +15.3 |
| 28 | 879.1 | 0.54 | 888.8 | +9.6 |
| 29 | 884.9 | 6.74 | 904.7 | +19.8 |
| 30 | 894.9 | 4.61 | 905.8 | +10.9 |
| 31 | 922.8 | 0.83 | 950.9 | +28.1 |
| 32 | 948.2 | 1.06 | 980.0 | +31.7 |
| 33 | 975.1 | 0.88 | 1010.5 | +35.4 |
| 34 | 985.0 | 0.07 | 1015.2 | +30.2 |
| 35 | 993.7 | 0.06 | 1024.3 | +30.6 |
| 36 | 1062.9 | 1.49 | 1071.9 | +9.0 |
| 37 | 1081.2 | 1.19 | 1090.5 | +9.4 |
| 38 | 1108.5 | 1.42 | 1111.1 | +2.6 |
| 39 | 1164.5 | 0.75 | 1169.3 | +4.8 |
| 40 | 1196.2 | 0.04 | 1187.5 | -8.7 |
| 41 | 1202.2 | 1.25 | 1206.4 | +4.2 |
| 42 | 1213.9 | 0.04 | 1217.3 | +3.4 |
| 43 | 1240.2 | 5.47 | 1230.2 | -10.0 |
| 44 | 1257.9 | 0.84 | 1269.3 | +11.4 |
| 45 | 1272.6 | 6.15 | 1282.2 | +9.5 |
| 46 | 1300.7 | 5.00 | 1308.1 | +7.3 |
| 47 | 1334.3 | 3.55 | 1337.2 | +2.9 |
| 48 | 1379.5 | 8.88 | 1361.7 | -17.8 |
| 49 | 1390.6 | 6.10 | 1391.5 | +0.9 |
| 50 | 1429.8 | 4.80 | 1443.3 | +13.5 |
| 51 | 1468.3 | 2.47 | 1478.8 | +10.4 |
| 52 | 1487.0 | 0.62 | 1504.2 | +17.2 |
| 53 | 1504.2 | 9.29 | 1517.0 | +12.8 |
| 54 | 1549.3 | 8.87 | 1576.7 | +27.5 |
| 55 | 1578.1 | 0.75 | 1604.5 | +26.4 |
| 56 | 1624.7 | 1.70 | 1658.8 | +34.1 |
| 57 | 1645.6 | 1.72 | 1679.7 | +34.1 |
| 58 | 1666.7 | 6.12 | 1699.7 | +33.0 |
| 59 | 1676.6 | 1.22 | 1720.7 | +44.0 |
| 60 | 2340.5 | 39.37 | 2379.2 | +38.8 |
| 61 | 3181.9 | 1.48 | 3225.5 | +43.6 |
| 62 | 3187.6 | 6.03 | 3230.7 | +43.2 |
| 63 | 3192.4 | 10.29 | 3235.5 | +43.1 |
| 64 | 3200.4 | 11.41 | 3243.2 | +42.8 |
| 65 | 3207.3 | 21.50 | 3250.6 | +43.2 |
| 66 | 3214.3 | 7.55 | 3257.1 | +42.7 |
| 67 | 3214.6 | 5.98 | 3258.2 | +43.5 |
| 68 | 3222.6 | 8.67 | 3264.8 | +42.2 |
| 69 | 3229.1 | 23.19 | 3275.1 | +45.9 |
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-hel1-12, 2026-09-22 09:18:10 → 2026-09-22 10:43:47, 5136 s, peak 5.81 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