phenanthridine+ethynyl C15H9N
A2_13a0f8f47e · SMILES C#Cc1ccc2cnc3ccccc3c2c1 · InChIKey QSNLOXDVLZWKNV-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 3494 cm⁻¹ (2.9 µm), 94 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 | 67.2 | 0.11 | 79.1 | +11.9 |
| 2 | 100.0 | 1.12 | 113.7 | +13.6 |
| 3 | 113.7 | 0.14 | 130.5 | +16.9 |
| 4 | 145.6 | 0.53 | 159.9 | +14.3 |
| 5 | 245.3 | 0.64 | 257.5 | +12.2 |
| 6 | 250.1 | 0.57 | 262.4 | +12.3 |
| 7 | 253.2 | 1.13 | 266.7 | +13.4 |
| 8 | 378.5 | 0.64 | 382.5 | +4.0 |
| 9 | 396.5 | 0.01 | 411.4 | +14.9 |
| 10 | 420.3 | 0.91 | 426.1 | +5.8 |
| 11 | 440.6 | 2.41 | 446.3 | +5.6 |
| 12 | 465.5 | 1.08 | 475.5 | +9.9 |
| 13 | 469.5 | 2.50 | 478.2 | +8.7 |
| 14 | 530.7 | 3.50 | 540.6 | +9.8 |
| 15 | 539.8 | 0.17 | 543.7 | +3.9 |
| 16 | 555.9 | 0.37 | 567.2 | +11.3 |
| 17 | 571.9 | 43.35 | 611.6 | +39.7 |
| 18 | 600.8 | 2.24 | 641.9 | +41.1 |
| 19 | 630.3 | 43.71 | 652.9 | +22.6 |
| 20 | 637.9 | 8.51 | 661.5 | +23.6 |
| 21 | 647.0 | 0.50 | 679.2 | +32.2 |
| 22 | 675.2 | 2.92 | 685.3 | +10.1 |
| 23 | 730.6 | 1.57 | 735.7 | +5.1 |
| 24 | 735.1 | 1.20 | 750.6 | +15.5 |
| 25 | 779.8 | 55.24 | 792.4 | +12.6 |
| 26 | 786.3 | 1.99 | 793.1 | +6.8 |
| 27 | 805.5 | 0.00 | 816.0 | +10.5 |
| 28 | 840.6 | 19.29 | 853.1 | +12.6 |
| 29 | 887.3 | 0.21 | 902.7 | +15.3 |
| 30 | 892.8 | 5.93 | 903.2 | +10.4 |
| 31 | 899.0 | 8.12 | 920.2 | +21.3 |
| 32 | 913.5 | 16.25 | 923.6 | +10.0 |
| 33 | 947.9 | 3.94 | 971.5 | +23.6 |
| 34 | 961.0 | 6.49 | 986.4 | +25.4 |
| 35 | 976.8 | 2.54 | 1002.3 | +25.5 |
| 36 | 993.9 | 0.16 | 1023.8 | +29.9 |
| 37 | 1047.5 | 0.56 | 1054.2 | +6.8 |
| 38 | 1064.6 | 4.03 | 1073.0 | +8.4 |
| 39 | 1132.5 | 0.29 | 1132.1 | -0.4 |
| 40 | 1176.7 | 7.70 | 1175.6 | -1.1 |
| 41 | 1185.8 | 0.26 | 1179.6 | -6.2 |
| 42 | 1207.5 | 4.37 | 1222.7 | +15.2 |
| 43 | 1226.8 | 2.84 | 1223.8 | -3.0 |
| 44 | 1256.4 | 1.36 | 1263.4 | +7.0 |
| 45 | 1277.8 | 16.65 | 1286.7 | +8.9 |
| 46 | 1310.3 | 1.95 | 1310.0 | -0.2 |
| 47 | 1327.9 | 1.02 | 1326.6 | -1.3 |
| 48 | 1368.2 | 3.12 | 1352.1 | -16.1 |
| 49 | 1392.3 | 5.70 | 1391.0 | -1.4 |
| 50 | 1436.9 | 3.17 | 1445.5 | +8.6 |
| 51 | 1454.4 | 6.67 | 1469.5 | +15.1 |
| 52 | 1455.8 | 0.44 | 1472.6 | +16.8 |
| 53 | 1505.9 | 9.83 | 1522.8 | +16.8 |
| 54 | 1544.0 | 13.50 | 1568.2 | +24.2 |
| 55 | 1559.8 | 15.12 | 1586.7 | +27.0 |
| 56 | 1615.1 | 0.85 | 1648.1 | +33.0 |
| 57 | 1646.1 | 33.45 | 1682.2 | +36.1 |
| 58 | 1663.6 | 32.85 | 1706.9 | +43.3 |
| 59 | 1670.9 | 6.59 | 1713.1 | +42.2 |
| 60 | 2226.4 | 0.24 | 2264.1 | +37.8 |
| 61 | 3138.9 | 31.87 | 3184.3 | +45.5 |
| 62 | 3187.6 | 1.93 | 3230.6 | +43.0 |
| 63 | 3188.1 | 9.95 | 3231.1 | +43.1 |
| 64 | 3199.7 | 14.19 | 3243.3 | +43.6 |
| 65 | 3210.1 | 17.14 | 3254.6 | +44.4 |
| 66 | 3220.0 | 12.05 | 3262.6 | +42.5 |
| 67 | 3220.6 | 16.52 | 3263.6 | +43.1 |
| 68 | 3228.4 | 6.83 | 3273.5 | +45.1 |
| 69 | 3493.8 | 93.65 | 3528.3 | +34.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-20 08:45:46 → 2026-09-20 10:12:18, 5192 s, peak 5.69 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