phenanthridine+CH3 C14H11N
A2_35fb26a423 · SMILES Cc1cccc2ncc3ccccc3c12 · InChIKey WWUVWQNFCCRTGD-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
57 infrared-active bands (500–3500 cm⁻¹); the strongest at 768 cm⁻¹ (13.0 µm), 53 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 | 27.6 | 0.00 | 63.8 | +36.3 |
| 2 | 90.5 | 0.84 | 102.8 | +12.3 |
| 3 | 188.4 | 0.09 | 205.3 | +16.9 |
| 4 | 235.0 | 0.00 | 244.5 | +9.5 |
| 5 | 254.0 | 0.95 | 260.3 | +6.2 |
| 6 | 276.6 | 3.31 | 289.9 | +13.3 |
| 7 | 332.6 | 0.55 | 338.6 | +6.0 |
| 8 | 343.1 | 0.13 | 375.5 | +32.4 |
| 9 | 408.9 | 0.03 | 413.4 | +4.5 |
| 10 | 430.2 | 0.18 | 444.9 | +14.7 |
| 11 | 481.9 | 0.98 | 494.3 | +12.4 |
| 12 | 491.5 | 0.35 | 496.8 | +5.3 |
| 13 | 514.6 | 1.43 | 526.6 | +12.0 |
| 14 | 523.7 | 2.14 | 531.6 | +7.8 |
| 15 | 551.1 | 2.93 | 555.1 | +3.9 |
| 16 | 560.8 | 0.30 | 566.8 | +6.0 |
| 17 | 581.1 | 1.11 | 592.0 | +10.9 |
| 18 | 636.6 | 6.25 | 650.1 | +13.4 |
| 19 | 683.7 | 1.97 | 689.0 | +5.4 |
| 20 | 735.4 | 5.96 | 746.0 | +10.6 |
| 21 | 742.6 | 5.49 | 751.2 | +8.6 |
| 22 | 768.2 | 53.32 | 774.7 | +6.5 |
| 23 | 800.4 | 4.49 | 812.5 | +12.1 |
| 24 | 804.8 | 3.36 | 813.2 | +8.4 |
| 25 | 830.3 | 11.99 | 846.0 | +15.7 |
| 26 | 875.8 | 6.57 | 883.7 | +7.9 |
| 27 | 881.3 | 0.49 | 896.3 | +15.0 |
| 28 | 919.1 | 0.08 | 941.3 | +22.2 |
| 29 | 945.9 | 1.83 | 973.1 | +27.2 |
| 30 | 969.4 | 6.74 | 992.8 | +23.4 |
| 31 | 979.0 | 8.43 | 998.7 | +19.7 |
| 32 | 985.6 | 0.81 | 1016.4 | +30.8 |
| 33 | 994.0 | 0.15 | 1021.1 | +27.2 |
| 34 | 1013.5 | 1.26 | 1021.6 | +8.2 |
| 35 | 1054.1 | 0.10 | 1061.0 | +6.8 |
| 36 | 1074.5 | 2.16 | 1087.4 | +12.9 |
| 37 | 1081.3 | 2.63 | 1089.1 | +7.9 |
| 38 | 1135.1 | 6.05 | 1139.9 | +4.8 |
| 39 | 1161.5 | 3.29 | 1166.4 | +4.9 |
| 40 | 1182.8 | 0.38 | 1170.7 | -12.1 |
| 41 | 1203.5 | 0.72 | 1203.1 | -0.4 |
| 42 | 1236.3 | 1.22 | 1229.5 | -6.9 |
| 43 | 1251.8 | 5.18 | 1258.4 | +6.6 |
| 44 | 1281.2 | 4.36 | 1293.4 | +12.1 |
| 45 | 1307.5 | 2.23 | 1315.4 | +7.8 |
| 46 | 1321.1 | 0.68 | 1316.4 | -4.7 |
| 47 | 1344.6 | 1.41 | 1344.0 | -0.7 |
| 48 | 1388.1 | 7.04 | 1372.8 | -15.3 |
| 49 | 1424.3 | 0.28 | 1437.4 | +13.1 |
| 50 | 1443.6 | 0.88 | 1458.0 | +14.4 |
| 51 | 1447.5 | 0.50 | 1462.7 | +15.2 |
| 52 | 1492.1 | 2.98 | 1505.5 | +13.3 |
| 53 | 1493.4 | 9.17 | 1511.2 | +17.8 |
| 54 | 1526.6 | 6.70 | 1538.8 | +12.2 |
| 55 | 1536.6 | 14.16 | 1555.1 | +18.5 |
| 56 | 1542.7 | 16.02 | 1558.8 | +16.1 |
| 57 | 1583.0 | 10.31 | 1612.0 | +29.0 |
| 58 | 1626.5 | 8.31 | 1661.7 | +35.2 |
| 59 | 1649.6 | 27.25 | 1688.3 | +38.8 |
| 60 | 1662.0 | 5.00 | 1692.8 | +30.8 |
| 61 | 1676.5 | 12.06 | 1717.3 | +40.8 |
| 62 | 3044.1 | 21.82 | 3081.4 | +37.3 |
| 63 | 3100.6 | 16.92 | 3152.5 | +51.9 |
| 64 | 3123.9 | 24.19 | 3172.8 | +49.0 |
| 65 | 3133.9 | 30.44 | 3179.7 | +45.8 |
| 66 | 3181.0 | 7.99 | 3224.2 | +43.2 |
| 67 | 3182.1 | 9.22 | 3225.6 | +43.5 |
| 68 | 3190.8 | 17.48 | 3233.7 | +42.9 |
| 69 | 3200.7 | 24.93 | 3243.7 | +43.0 |
| 70 | 3210.4 | 31.00 | 3253.1 | +42.7 |
| 71 | 3223.8 | 13.28 | 3267.0 | +43.1 |
| 72 | 3321.8 | 4.24 | 3367.6 | +45.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 23 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 08:35:34 → 2026-09-22 10:08:31, 5577 s, peak 5.99 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