pyridine+NO2+ethynyl C7H4N2O2
B_19778f77bd · SMILES C#Cc1cccnc1[N+](=O)[O-] · InChIKey LWLQYWCSTRRVFE-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pendinganalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
39 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | -50.8 | 90.5 | +141.3 |
| 2 | 104.4 | 127.0 | +22.6 |
| 3 | 116.6 | 131.4 | +14.8 |
| 4 | 161.4 | 186.4 | +25.0 |
| 5 | 229.1 | 248.2 | +19.2 |
| 6 | 329.4 | 350.8 | +21.4 |
| 7 | 349.5 | 359.9 | +10.4 |
| 8 | 391.7 | 406.3 | +14.6 |
| 9 | 500.0 | 506.8 | +6.8 |
| 10 | 546.5 | 561.0 | +14.5 |
| 11 | 551.8 | 567.1 | +15.4 |
| 12 | 594.1 | 607.0 | +12.9 |
| 13 | 609.0 | 676.8 | +67.8 |
| 14 | 653.1 | 682.9 | +29.7 |
| 15 | 674.9 | 706.7 | +31.8 |
| 16 | 757.7 | 780.0 | +22.3 |
| 17 | 784.3 | 808.0 | +23.7 |
| 18 | 795.3 | 814.3 | +19.0 |
| 19 | 823.4 | 840.1 | +16.8 |
| 20 | 873.6 | 889.6 | +16.0 |
| 21 | 965.5 | 986.9 | +21.4 |
| 22 | 995.6 | 1026.1 | +30.4 |
| 23 | 1087.3 | 1098.2 | +10.9 |
| 24 | 1121.4 | 1133.9 | +12.5 |
| 25 | 1179.7 | 1184.8 | +5.1 |
| 26 | 1248.3 | 1247.0 | -1.3 |
| 27 | 1284.9 | 1280.1 | -4.8 |
| 28 | 1334.9 | 1324.9 | -10.1 |
| 29 | 1441.3 | 1461.1 | +19.8 |
| 30 | 1459.2 | 1503.3 | +44.1 |
| 31 | 1499.9 | 1517.5 | +17.6 |
| 32 | 1608.3 | 1644.5 | +36.2 |
| 33 | 1649.1 | 1694.2 | +45.1 |
| 34 | 1670.0 | 1697.4 | +27.4 |
| 35 | 2242.3 | 2281.4 | +39.1 |
| 36 | 3199.2 | 3241.4 | +42.3 |
| 37 | 3216.7 | 3259.0 | +42.3 |
| 38 | 3228.9 | 3270.3 | +41.3 |
| 39 | 3493.6 | 3526.7 | +33.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 9 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-28 02:25:58 → 2026-09-28 02:47:09, 1271 s, peak 2.76 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest