phenanthridine+CF3 C14H8F3N
A2_3216c45c98 · SMILES FC(F)(F)c1ccc2c(cnc3ccccc32)c1 · InChIKey NXJCBIFTMXMTSO-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1358 cm⁻¹ (7.4 µm), 231 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 | 7.3 | 0.00 | 55.9 | +48.5 |
| 2 | 50.4 | 0.12 | 63.6 | +13.3 |
| 3 | 102.7 | 0.02 | 114.8 | +12.1 |
| 4 | 127.4 | 0.61 | 134.3 | +6.9 |
| 5 | 137.7 | 1.38 | 148.8 | +11.1 |
| 6 | 226.9 | 0.99 | 229.2 | +2.3 |
| 7 | 235.8 | 0.05 | 242.3 | +6.6 |
| 8 | 245.1 | 1.04 | 255.5 | +10.5 |
| 9 | 276.9 | 2.10 | 282.6 | +5.7 |
| 10 | 383.1 | 0.98 | 392.1 | +9.0 |
| 11 | 395.3 | 3.07 | 400.4 | +5.1 |
| 12 | 419.2 | 0.84 | 429.0 | +9.7 |
| 13 | 450.7 | 3.05 | 455.1 | +4.4 |
| 14 | 466.6 | 0.93 | 470.7 | +4.1 |
| 15 | 489.4 | 6.12 | 493.4 | +4.0 |
| 16 | 513.2 | 0.54 | 519.9 | +6.7 |
| 17 | 515.9 | 2.99 | 522.3 | +6.4 |
| 18 | 547.8 | 0.07 | 554.9 | +7.1 |
| 19 | 562.6 | 0.55 | 567.2 | +4.6 |
| 20 | 580.9 | 0.35 | 585.8 | +5.0 |
| 21 | 587.9 | 2.28 | 596.5 | +8.5 |
| 22 | 647.6 | 0.37 | 651.8 | +4.2 |
| 23 | 665.4 | 2.61 | 676.7 | +11.3 |
| 24 | 718.8 | 28.14 | 725.5 | +6.7 |
| 25 | 736.7 | 9.94 | 745.1 | +8.4 |
| 26 | 740.0 | 6.38 | 751.2 | +11.3 |
| 27 | 781.5 | 47.21 | 793.1 | +11.6 |
| 28 | 795.4 | 7.81 | 800.6 | +5.2 |
| 29 | 802.1 | 4.99 | 812.0 | +9.9 |
| 30 | 849.2 | 16.95 | 864.3 | +15.1 |
| 31 | 866.7 | 16.30 | 876.4 | +9.7 |
| 32 | 886.9 | 1.65 | 903.3 | +16.4 |
| 33 | 917.1 | 3.45 | 928.3 | +11.2 |
| 34 | 929.8 | 15.09 | 940.2 | +10.3 |
| 35 | 953.5 | 0.05 | 979.5 | +26.0 |
| 36 | 963.2 | 8.03 | 986.6 | +23.4 |
| 37 | 972.0 | 8.47 | 999.1 | +27.1 |
| 38 | 996.5 | 0.20 | 1023.3 | +26.8 |
| 39 | 1020.6 | 1.97 | 1028.3 | +7.8 |
| 40 | 1064.3 | 1.71 | 1070.9 | +6.6 |
| 41 | 1101.0 | 79.18 | 1109.9 | +8.9 |
| 42 | 1136.8 | 8.77 | 1137.7 | +0.9 |
| 43 | 1175.9 | 18.75 | 1171.5 | -4.4 |
| 44 | 1186.6 | 212.45 | 1188.7 | +2.1 |
| 45 | 1190.5 | 46.35 | 1209.0 | +18.5 |
| 46 | 1213.7 | 81.33 | 1212.4 | -1.3 |
| 47 | 1217.7 | 133.84 | 1236.9 | +19.3 |
| 48 | 1257.2 | 73.09 | 1263.7 | +6.5 |
| 49 | 1272.3 | 18.37 | 1283.0 | +10.8 |
| 50 | 1308.3 | 46.07 | 1305.8 | -2.5 |
| 51 | 1319.0 | 112.63 | 1320.1 | +1.1 |
| 52 | 1357.8 | 230.96 | 1364.4 | +6.6 |
| 53 | 1378.6 | 18.37 | 1379.9 | +1.3 |
| 54 | 1409.4 | 24.79 | 1409.5 | +0.1 |
| 55 | 1423.5 | 7.31 | 1434.9 | +11.4 |
| 56 | 1454.4 | 3.99 | 1461.8 | +7.4 |
| 57 | 1478.3 | 16.55 | 1503.1 | +24.9 |
| 58 | 1508.6 | 0.49 | 1522.4 | +13.9 |
| 59 | 1533.1 | 6.18 | 1555.1 | +22.1 |
| 60 | 1584.5 | 8.48 | 1613.9 | +29.5 |
| 61 | 1625.4 | 4.90 | 1659.8 | +34.4 |
| 62 | 1649.0 | 21.51 | 1682.4 | +33.5 |
| 63 | 1667.7 | 10.43 | 1707.1 | +39.3 |
| 64 | 1684.0 | 36.02 | 1728.0 | +44.0 |
| 65 | 3142.1 | 25.26 | 3187.4 | +45.3 |
| 66 | 3189.0 | 1.13 | 3231.9 | +42.9 |
| 67 | 3200.3 | 12.71 | 3243.9 | +43.6 |
| 68 | 3208.3 | 5.26 | 3251.4 | +43.1 |
| 69 | 3213.5 | 12.57 | 3257.0 | +43.4 |
| 70 | 3214.9 | 1.08 | 3258.3 | +43.3 |
| 71 | 3221.9 | 16.01 | 3264.3 | +42.4 |
| 72 | 3227.3 | 13.97 | 3272.1 | +44.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 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-hel1-11, 2026-09-22 04:04:23 → 2026-09-22 06:01:46, 7042 s, peak 6.69 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