pyridine+Cl+ethynyl C7H4ClN
B_0c7af0766e · SMILES C#Cc1cc(Cl)ccn1 · InChIKey XMDWKQRXYIYQHZ-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
33 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 | 130.1 | 147.1 | +17.0 |
| 2 | 133.9 | 148.3 | +14.4 |
| 3 | 192.4 | 212.4 | +20.0 |
| 4 | 293.8 | 306.5 | +12.8 |
| 5 | 361.5 | 378.7 | +17.2 |
| 6 | 406.7 | 410.8 | +4.2 |
| 7 | 473.7 | 487.4 | +13.8 |
| 8 | 488.6 | 494.5 | +5.9 |
| 9 | 559.0 | 569.0 | +10.0 |
| 10 | 598.3 | 637.8 | +39.4 |
| 11 | 626.8 | 665.7 | +38.9 |
| 12 | 642.2 | 681.5 | +39.3 |
| 13 | 717.1 | 725.1 | +8.0 |
| 14 | 755.3 | 771.7 | +16.4 |
| 15 | 844.0 | 865.3 | +21.3 |
| 16 | 866.6 | 879.5 | +12.9 |
| 17 | 897.0 | 915.3 | +18.3 |
| 18 | 981.4 | 1008.8 | +27.4 |
| 19 | 1002.0 | 1015.7 | +13.7 |
| 20 | 1123.5 | 1130.8 | +7.3 |
| 21 | 1127.9 | 1137.2 | +9.3 |
| 22 | 1248.3 | 1243.0 | -5.3 |
| 23 | 1290.1 | 1268.5 | -21.5 |
| 24 | 1327.4 | 1331.6 | +4.1 |
| 25 | 1412.8 | 1431.8 | +19.0 |
| 26 | 1504.0 | 1523.5 | +19.4 |
| 27 | 1597.0 | 1634.9 | +37.9 |
| 28 | 1621.8 | 1666.5 | +44.7 |
| 29 | 2238.2 | 2276.2 | +38.0 |
| 30 | 3181.1 | 3224.3 | +43.2 |
| 31 | 3235.7 | 3277.8 | +42.1 |
| 32 | 3241.7 | 3284.3 | +42.6 |
| 33 | 3493.2 | 3527.2 | +34.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 7 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-hel1-16, 2026-09-26 10:43:41 → 2026-09-26 10:56:14, 752 s, peak 2.16 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest