naphthalene+CN+ethynyl C13H7N
B_02f8ad6ca8 · SMILES C#Cc1ccc(C#N)c2ccccc12 · InChIKey WEJZETKUUQVVPD-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)
57 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 | 76.5 | 90.8 | +14.3 |
| 2 | 119.3 | 129.3 | +10.1 |
| 3 | 126.0 | 142.3 | +16.2 |
| 4 | 148.6 | 162.0 | +13.4 |
| 5 | 179.6 | 195.8 | +16.2 |
| 6 | 232.2 | 248.8 | +16.6 |
| 7 | 349.5 | 366.0 | +16.5 |
| 8 | 365.0 | 383.7 | +18.7 |
| 9 | 381.5 | 384.8 | +3.2 |
| 10 | 458.9 | 466.3 | +7.5 |
| 11 | 474.1 | 481.7 | +7.7 |
| 12 | 474.7 | 485.6 | +10.9 |
| 13 | 477.7 | 488.6 | +10.9 |
| 14 | 521.7 | 537.8 | +16.1 |
| 15 | 580.3 | 588.4 | +8.0 |
| 16 | 580.7 | 645.1 | +64.3 |
| 17 | 632.6 | 649.2 | +16.6 |
| 18 | 640.9 | 655.1 | +14.1 |
| 19 | 645.6 | 674.3 | +28.7 |
| 20 | 661.2 | 683.5 | +22.4 |
| 21 | 681.9 | 689.9 | +8.0 |
| 22 | 711.4 | 716.9 | +5.5 |
| 23 | 789.8 | 799.8 | +10.0 |
| 24 | 798.2 | 813.9 | +15.7 |
| 25 | 809.8 | 814.0 | +4.2 |
| 26 | 860.6 | 882.8 | +22.2 |
| 27 | 893.3 | 908.1 | +14.8 |
| 28 | 960.1 | 989.1 | +29.0 |
| 29 | 971.9 | 999.8 | +28.0 |
| 30 | 1003.5 | 1029.2 | +25.6 |
| 31 | 1019.9 | 1031.6 | +11.7 |
| 32 | 1061.5 | 1071.8 | +10.4 |
| 33 | 1064.3 | 1075.1 | +10.8 |
| 34 | 1184.0 | 1177.7 | -6.3 |
| 35 | 1188.4 | 1191.3 | +2.8 |
| 36 | 1197.5 | 1193.9 | -3.6 |
| 37 | 1254.8 | 1246.6 | -8.2 |
| 38 | 1262.8 | 1272.5 | +9.7 |
| 39 | 1309.3 | 1318.5 | +9.2 |
| 40 | 1350.9 | 1337.0 | -13.9 |
| 41 | 1404.2 | 1410.2 | +6.0 |
| 42 | 1424.3 | 1439.1 | +14.8 |
| 43 | 1475.9 | 1481.8 | +5.9 |
| 44 | 1501.4 | 1521.3 | +20.0 |
| 45 | 1562.7 | 1592.4 | +29.7 |
| 46 | 1617.2 | 1645.2 | +28.0 |
| 47 | 1630.8 | 1670.1 | +39.3 |
| 48 | 1674.0 | 1712.7 | +38.7 |
| 49 | 2219.1 | 2258.8 | +39.7 |
| 50 | 2340.0 | 2381.2 | +41.2 |
| 51 | 3192.7 | 3235.0 | +42.4 |
| 52 | 3203.8 | 3246.3 | +42.5 |
| 53 | 3213.5 | 3255.4 | +41.9 |
| 54 | 3214.7 | 3257.5 | +42.8 |
| 55 | 3221.9 | 3265.3 | +43.3 |
| 56 | 3227.8 | 3269.6 | +41.8 |
| 57 | 3492.2 | 3526.4 | +34.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 10:51:28 → 2026-09-25 11:43:23, 3115 s, peak 4.45 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest