acenaphthylene+Cl C12H7Cl
A2_3dab2fb010 · SMILES Clc1ccc2cccc3c2c1C=C3 · InChIKey KKPSNHYXALQUBD-UHFFFAOYSA-N
Cheap level done
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 | 91.6 | 105.8 | +14.2 |
| 2 | 198.4 | 202.9 | +4.5 |
| 3 | 200.6 | 205.7 | +5.1 |
| 4 | 230.3 | 235.6 | +5.3 |
| 5 | 275.6 | 291.8 | +16.2 |
| 6 | 349.3 | 351.8 | +2.6 |
| 7 | 397.8 | 410.1 | +12.4 |
| 8 | 463.3 | 467.4 | +4.0 |
| 9 | 512.8 | 520.3 | +7.5 |
| 10 | 515.3 | 524.3 | +9.0 |
| 11 | 540.0 | 545.6 | +5.6 |
| 12 | 583.2 | 597.2 | +14.0 |
| 13 | 608.1 | 615.0 | +6.9 |
| 14 | 618.0 | 622.1 | +4.1 |
| 15 | 677.5 | 684.2 | +6.7 |
| 16 | 702.1 | 713.5 | +11.4 |
| 17 | 710.2 | 714.7 | +4.5 |
| 18 | 746.3 | 755.9 | +9.5 |
| 19 | 774.0 | 788.4 | +14.4 |
| 20 | 818.2 | 833.5 | +15.3 |
| 21 | 855.5 | 867.8 | +12.3 |
| 22 | 865.4 | 872.0 | +6.6 |
| 23 | 906.7 | 915.8 | +9.1 |
| 24 | 922.3 | 946.1 | +23.7 |
| 25 | 933.7 | 966.0 | +32.4 |
| 26 | 953.9 | 986.9 | +33.0 |
| 27 | 974.6 | 1009.1 | +34.5 |
| 28 | 1032.1 | 1045.8 | +13.7 |
| 29 | 1056.0 | 1061.6 | +5.6 |
| 30 | 1113.3 | 1114.6 | +1.4 |
| 31 | 1117.9 | 1128.1 | +10.1 |
| 32 | 1148.3 | 1158.3 | +10.0 |
| 33 | 1189.4 | 1177.1 | -12.4 |
| 34 | 1217.2 | 1220.1 | +2.9 |
| 35 | 1252.7 | 1251.3 | -1.3 |
| 36 | 1266.3 | 1277.2 | +10.9 |
| 37 | 1346.8 | 1342.0 | -4.8 |
| 38 | 1367.8 | 1386.2 | +18.4 |
| 39 | 1432.7 | 1433.9 | +1.2 |
| 40 | 1460.1 | 1469.6 | +9.5 |
| 41 | 1471.1 | 1475.1 | +4.0 |
| 42 | 1494.8 | 1525.1 | +30.4 |
| 43 | 1526.1 | 1552.8 | +26.7 |
| 44 | 1556.4 | 1580.4 | +24.0 |
| 45 | 1640.0 | 1675.1 | +35.1 |
| 46 | 1660.5 | 1696.6 | +36.1 |
| 47 | 1670.7 | 1712.2 | +41.6 |
| 48 | 3183.1 | 3225.9 | +42.8 |
| 49 | 3191.3 | 3234.9 | +43.5 |
| 50 | 3193.2 | 3235.9 | +42.7 |
| 51 | 3205.8 | 3248.8 | +43.0 |
| 52 | 3221.7 | 3263.9 | +42.3 |
| 53 | 3234.3 | 3276.1 | +41.8 |
| 54 | 3258.8 | 3299.8 | +41.0 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-10 12:28:27 → 2026-10-10 13:29:37, 3667 s, peak 3.76 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest