naphthalene+Cl+ethynyl C12H7Cl
B_14c620267d · SMILES C#Cc1cccc2cc(Cl)ccc12 · InChIKey CNUXPAIAKGHKGU-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 | 80.8 | 95.5 | +14.7 |
| 2 | 122.4 | 141.0 | +18.6 |
| 3 | 123.2 | 143.9 | +20.7 |
| 4 | 203.8 | 217.4 | +13.6 |
| 5 | 224.2 | 235.3 | +11.1 |
| 6 | 272.8 | 287.8 | +15.0 |
| 7 | 335.8 | 343.8 | +8.0 |
| 8 | 382.1 | 400.4 | +18.3 |
| 9 | 408.4 | 415.7 | +7.3 |
| 10 | 452.6 | 458.1 | +5.6 |
| 11 | 457.6 | 468.8 | +11.2 |
| 12 | 508.2 | 521.8 | +13.6 |
| 13 | 547.4 | 554.2 | +6.9 |
| 14 | 560.1 | 580.7 | +20.6 |
| 15 | 572.5 | 629.1 | +56.5 |
| 16 | 613.9 | 643.5 | +29.6 |
| 17 | 631.1 | 650.9 | +19.8 |
| 18 | 642.8 | 665.0 | +22.3 |
| 19 | 651.2 | 694.5 | +43.3 |
| 20 | 716.0 | 722.6 | +6.5 |
| 21 | 761.5 | 777.3 | +15.8 |
| 22 | 808.5 | 826.6 | +18.1 |
| 23 | 834.9 | 841.5 | +6.6 |
| 24 | 842.0 | 861.0 | +18.9 |
| 25 | 889.4 | 915.0 | +25.6 |
| 26 | 905.3 | 917.1 | +11.8 |
| 27 | 924.5 | 952.5 | +28.0 |
| 28 | 975.4 | 1006.5 | +31.2 |
| 29 | 980.7 | 1014.1 | +33.5 |
| 30 | 1044.5 | 1052.2 | +7.7 |
| 31 | 1104.1 | 1112.8 | +8.8 |
| 32 | 1109.1 | 1123.8 | +14.7 |
| 33 | 1185.8 | 1182.1 | -3.7 |
| 34 | 1203.0 | 1190.0 | -12.9 |
| 35 | 1233.9 | 1220.4 | -13.5 |
| 36 | 1259.8 | 1270.5 | +10.7 |
| 37 | 1297.0 | 1305.0 | +8.0 |
| 38 | 1369.5 | 1358.7 | -10.8 |
| 39 | 1400.2 | 1409.2 | +8.9 |
| 40 | 1410.8 | 1418.5 | +7.7 |
| 41 | 1466.2 | 1479.4 | +13.2 |
| 42 | 1501.1 | 1516.2 | +15.1 |
| 43 | 1547.0 | 1578.4 | +31.4 |
| 44 | 1625.7 | 1663.1 | +37.4 |
| 45 | 1639.7 | 1666.1 | +26.4 |
| 46 | 1667.5 | 1714.2 | +46.7 |
| 47 | 2219.0 | 2257.5 | +38.5 |
| 48 | 3187.5 | 3230.7 | +43.3 |
| 49 | 3203.8 | 3246.6 | +42.8 |
| 50 | 3212.1 | 3255.3 | +43.2 |
| 51 | 3214.0 | 3257.0 | +43.0 |
| 52 | 3218.9 | 3261.3 | +42.4 |
| 53 | 3228.2 | 3270.9 | +42.7 |
| 54 | 3493.6 | 3528.1 | +34.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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 22:33:04 → 2026-09-27 23:25:30, 3145 s, peak 4.15 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest