naphthalene+F+ethynyl C12H7F
B_0bba7a14db · SMILES C#Cc1ccc2ccc(F)cc2c1 · InChIKey BETNKCPYYBKOMO-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 | 85.1 | 92.6 | +7.5 |
| 2 | 125.5 | 139.8 | +14.3 |
| 3 | 135.3 | 146.8 | +11.5 |
| 4 | 224.7 | 235.1 | +10.4 |
| 5 | 286.4 | 295.6 | +9.2 |
| 6 | 310.3 | 323.4 | +13.1 |
| 7 | 390.5 | 393.6 | +3.1 |
| 8 | 396.1 | 408.3 | +12.2 |
| 9 | 423.7 | 430.8 | +7.1 |
| 10 | 467.5 | 475.4 | +7.9 |
| 11 | 471.1 | 479.1 | +8.0 |
| 12 | 488.6 | 494.2 | +5.6 |
| 13 | 547.9 | 559.7 | +11.8 |
| 14 | 563.4 | 627.1 | +63.7 |
| 15 | 615.3 | 629.1 | +13.8 |
| 16 | 629.1 | 649.3 | +20.2 |
| 17 | 647.2 | 671.2 | +24.0 |
| 18 | 657.8 | 672.5 | +14.7 |
| 19 | 678.0 | 683.5 | +5.5 |
| 20 | 757.9 | 773.1 | +15.1 |
| 21 | 777.9 | 784.3 | +6.4 |
| 22 | 787.1 | 795.4 | +8.3 |
| 23 | 807.7 | 822.0 | +14.3 |
| 24 | 855.3 | 872.2 | +16.9 |
| 25 | 861.3 | 877.8 | +16.5 |
| 26 | 912.6 | 933.6 | +21.0 |
| 27 | 954.8 | 982.9 | +28.0 |
| 28 | 970.5 | 983.4 | +12.9 |
| 29 | 975.5 | 1003.1 | +27.6 |
| 30 | 994.3 | 1004.0 | +9.7 |
| 31 | 1148.1 | 1149.2 | +1.2 |
| 32 | 1179.9 | 1164.5 | -15.5 |
| 33 | 1184.3 | 1193.0 | +8.7 |
| 34 | 1213.4 | 1220.9 | +7.5 |
| 35 | 1252.0 | 1246.3 | -5.7 |
| 36 | 1287.5 | 1290.5 | +3.0 |
| 37 | 1297.7 | 1302.8 | +5.1 |
| 38 | 1363.6 | 1372.2 | +8.6 |
| 39 | 1413.6 | 1408.7 | -4.9 |
| 40 | 1424.5 | 1425.3 | +0.8 |
| 41 | 1465.8 | 1489.5 | +23.7 |
| 42 | 1508.5 | 1525.2 | +16.7 |
| 43 | 1561.9 | 1589.9 | +27.9 |
| 44 | 1622.8 | 1653.8 | +30.9 |
| 45 | 1661.7 | 1692.8 | +31.1 |
| 46 | 1688.5 | 1735.6 | +47.1 |
| 47 | 2225.1 | 2263.8 | +38.6 |
| 48 | 3185.6 | 3229.3 | +43.7 |
| 49 | 3192.6 | 3235.5 | +42.9 |
| 50 | 3204.2 | 3247.5 | +43.3 |
| 51 | 3216.7 | 3259.0 | +42.3 |
| 52 | 3218.2 | 3260.8 | +42.6 |
| 53 | 3225.3 | 3267.3 | +42.0 |
| 54 | 3494.7 | 3529.1 | +34.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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, 2026-09-26 07:01:01 → 2026-09-26 07:41:55, 2454 s, peak 3.86 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest