acenaphthylene+Cl C12H7Cl
A2_196b4cd166 · SMILES Clc1ccc2c3c(cccc13)C=C2 · InChIKey VTEHXZOGYXPKKC-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 | 105.6 | 116.7 | +11.1 |
| 2 | 168.7 | 183.3 | +14.6 |
| 3 | 209.6 | 215.5 | +5.9 |
| 4 | 222.0 | 229.1 | +7.1 |
| 5 | 294.6 | 307.1 | +12.5 |
| 6 | 360.4 | 363.7 | +3.3 |
| 7 | 415.3 | 427.7 | +12.4 |
| 8 | 464.1 | 471.8 | +7.6 |
| 9 | 467.3 | 475.6 | +8.3 |
| 10 | 500.3 | 505.9 | +5.6 |
| 11 | 546.9 | 552.5 | +5.6 |
| 12 | 581.6 | 596.5 | +14.9 |
| 13 | 593.8 | 598.1 | +4.3 |
| 14 | 640.3 | 648.4 | +8.1 |
| 15 | 683.5 | 688.7 | +5.1 |
| 16 | 684.3 | 696.4 | +12.0 |
| 17 | 744.9 | 752.6 | +7.7 |
| 18 | 746.2 | 753.8 | +7.6 |
| 19 | 789.2 | 803.1 | +13.9 |
| 20 | 827.8 | 833.7 | +5.8 |
| 21 | 837.3 | 854.2 | +16.9 |
| 22 | 858.3 | 878.9 | +20.6 |
| 23 | 905.0 | 915.8 | +10.8 |
| 24 | 920.8 | 952.4 | +31.7 |
| 25 | 933.9 | 966.7 | +32.8 |
| 26 | 950.2 | 981.9 | +31.7 |
| 27 | 978.2 | 1011.5 | +33.3 |
| 28 | 1038.1 | 1049.8 | +11.7 |
| 29 | 1056.5 | 1063.3 | +6.8 |
| 30 | 1107.3 | 1115.5 | +8.2 |
| 31 | 1116.8 | 1118.8 | +2.0 |
| 32 | 1138.1 | 1146.5 | +8.4 |
| 33 | 1203.5 | 1199.9 | -3.6 |
| 34 | 1232.4 | 1239.0 | +6.5 |
| 35 | 1240.7 | 1249.2 | +8.5 |
| 36 | 1277.7 | 1289.2 | +11.5 |
| 37 | 1339.6 | 1324.3 | -15.3 |
| 38 | 1390.9 | 1406.8 | +15.9 |
| 39 | 1407.6 | 1417.2 | +9.6 |
| 40 | 1443.7 | 1449.9 | +6.3 |
| 41 | 1468.5 | 1475.5 | +7.0 |
| 42 | 1500.9 | 1526.2 | +25.2 |
| 43 | 1522.8 | 1556.6 | +33.8 |
| 44 | 1559.5 | 1585.3 | +25.8 |
| 45 | 1647.7 | 1682.1 | +34.4 |
| 46 | 1655.1 | 1690.4 | +35.2 |
| 47 | 1671.8 | 1712.2 | +40.4 |
| 48 | 3186.8 | 3229.7 | +42.9 |
| 49 | 3193.9 | 3236.5 | +42.5 |
| 50 | 3200.8 | 3243.4 | +42.6 |
| 51 | 3219.6 | 3262.2 | +42.6 |
| 52 | 3222.0 | 3264.7 | +42.7 |
| 53 | 3228.4 | 3270.2 | +41.8 |
| 54 | 3247.6 | 3289.5 | +41.9 |
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: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-10, 2026-09-20 17:15:10 → 2026-09-20 18:04:39, 2968 s, peak 4.23 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest