naphthalene+F+ethynyl C12H7F
B_0047776c81 · SMILES C#Cc1ccc2cccc(F)c2c1 · InChIKey MRXFIQNXJXNXAL-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)
54 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 | 82.9 | 95.4 | +12.5 |
| 2 | 123.0 | 137.9 | +14.9 |
| 3 | 165.6 | 176.7 | +11.1 |
| 4 | 198.3 | 214.6 | +16.3 |
| 5 | 267.4 | 275.4 | +8.0 |
| 6 | 279.5 | 290.2 | +10.7 |
| 7 | 389.8 | 392.8 | +3.0 |
| 8 | 415.6 | 428.0 | +12.3 |
| 9 | 439.4 | 454.1 | +14.7 |
| 10 | 456.8 | 463.7 | +6.8 |
| 11 | 532.2 | 535.0 | +2.8 |
| 12 | 541.5 | 545.9 | +4.4 |
| 13 | 544.9 | 567.5 | +22.6 |
| 14 | 561.8 | 572.1 | +10.3 |
| 15 | 568.7 | 589.2 | +20.5 |
| 16 | 580.1 | 637.5 | +57.5 |
| 17 | 629.4 | 674.9 | +45.6 |
| 18 | 676.5 | 692.3 | +15.7 |
| 19 | 687.3 | 693.1 | +5.9 |
| 20 | 733.2 | 739.0 | +5.8 |
| 21 | 754.7 | 767.4 | +12.7 |
| 22 | 792.9 | 810.1 | +17.2 |
| 23 | 847.1 | 864.9 | +17.7 |
| 24 | 878.2 | 884.6 | +6.4 |
| 25 | 896.9 | 917.9 | +21.0 |
| 26 | 919.8 | 937.9 | +18.1 |
| 27 | 929.0 | 942.6 | +13.6 |
| 28 | 965.7 | 997.9 | +32.1 |
| 29 | 976.3 | 1008.3 | +32.0 |
| 30 | 1065.6 | 1069.9 | +4.2 |
| 31 | 1096.1 | 1100.8 | +4.7 |
| 32 | 1183.2 | 1172.7 | -10.5 |
| 33 | 1187.8 | 1187.2 | -0.6 |
| 34 | 1223.2 | 1229.8 | +6.6 |
| 35 | 1248.8 | 1238.2 | -10.7 |
| 36 | 1278.0 | 1279.4 | +1.4 |
| 37 | 1300.8 | 1305.6 | +4.8 |
| 38 | 1362.8 | 1361.2 | -1.7 |
| 39 | 1421.5 | 1417.7 | -3.8 |
| 40 | 1425.7 | 1431.2 | +5.4 |
| 41 | 1486.4 | 1501.2 | +14.7 |
| 42 | 1503.1 | 1523.1 | +19.9 |
| 43 | 1549.7 | 1576.9 | +27.2 |
| 44 | 1623.8 | 1656.3 | +32.5 |
| 45 | 1657.8 | 1686.8 | +29.0 |
| 46 | 1689.6 | 1737.3 | +47.7 |
| 47 | 2225.4 | 2264.2 | +38.8 |
| 48 | 3187.8 | 3231.5 | +43.7 |
| 49 | 3190.9 | 3233.3 | +42.4 |
| 50 | 3208.0 | 3250.6 | +42.6 |
| 51 | 3216.7 | 3259.3 | +42.7 |
| 52 | 3227.0 | 3268.9 | +41.9 |
| 53 | 3234.5 | 3277.7 | +43.1 |
| 54 | 3494.8 | 3529.3 | +34.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-14, 2026-09-27 10:30:41 → 2026-09-27 11:18:18, 2857 s, peak 3.95 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest