acenaphthylene+CN C13H7N
A2_b6d3f4c3a4 · SMILES N#CC1=Cc2cccc3cccc1c23 · InChIKey SGMUADOXMCAHTK-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 92.9 | 108.0 | +15.1 |
| 2 | 118.2 | 135.8 | +17.5 |
| 3 | 171.0 | 181.5 | +10.6 |
| 4 | 219.7 | 229.4 | +9.7 |
| 5 | 261.5 | 270.3 | +8.7 |
| 6 | 375.3 | 390.7 | +15.3 |
| 7 | 387.9 | 393.3 | +5.4 |
| 8 | 419.9 | 436.4 | +16.5 |
| 9 | 466.9 | 475.6 | +8.7 |
| 10 | 476.7 | 482.4 | +5.7 |
| 11 | 521.1 | 537.4 | +16.3 |
| 12 | 535.8 | 539.6 | +3.8 |
| 13 | 573.4 | 577.0 | +3.6 |
| 14 | 596.6 | 603.5 | +6.9 |
| 15 | 625.7 | 633.6 | +7.9 |
| 16 | 642.8 | 653.8 | +11.0 |
| 17 | 688.3 | 692.3 | +4.0 |
| 18 | 699.9 | 703.8 | +3.8 |
| 19 | 774.8 | 789.0 | +14.3 |
| 20 | 790.8 | 799.7 | +8.9 |
| 21 | 791.7 | 802.2 | +10.5 |
| 22 | 820.9 | 825.1 | +4.2 |
| 23 | 844.1 | 858.4 | +14.3 |
| 24 | 878.8 | 899.0 | +20.1 |
| 25 | 931.7 | 957.1 | +25.4 |
| 26 | 939.3 | 964.2 | +24.8 |
| 27 | 974.9 | 985.8 | +10.9 |
| 28 | 975.6 | 1007.8 | +32.2 |
| 29 | 985.7 | 1018.0 | +32.4 |
| 30 | 1046.6 | 1049.0 | +2.3 |
| 31 | 1069.3 | 1078.3 | +9.0 |
| 32 | 1092.2 | 1104.5 | +12.4 |
| 33 | 1164.3 | 1159.1 | -5.2 |
| 34 | 1190.4 | 1189.7 | -0.7 |
| 35 | 1217.9 | 1220.3 | +2.3 |
| 36 | 1229.8 | 1233.9 | +4.1 |
| 37 | 1258.3 | 1261.1 | +2.8 |
| 38 | 1297.7 | 1307.7 | +10.0 |
| 39 | 1319.4 | 1337.3 | +18.0 |
| 40 | 1399.0 | 1410.2 | +11.2 |
| 41 | 1425.3 | 1418.6 | -6.8 |
| 42 | 1467.5 | 1474.0 | +6.5 |
| 43 | 1471.4 | 1478.4 | +7.0 |
| 44 | 1506.7 | 1531.8 | +25.1 |
| 45 | 1534.6 | 1563.9 | +29.3 |
| 46 | 1559.7 | 1590.2 | +30.5 |
| 47 | 1646.0 | 1675.9 | +29.9 |
| 48 | 1662.0 | 1697.6 | +35.6 |
| 49 | 1674.7 | 1716.7 | +42.0 |
| 50 | 2334.8 | 2378.4 | +43.6 |
| 51 | 3186.8 | 3229.7 | +42.9 |
| 52 | 3188.3 | 3230.5 | +42.2 |
| 53 | 3196.0 | 3238.6 | +42.6 |
| 54 | 3200.1 | 3242.0 | +42.0 |
| 55 | 3209.4 | 3252.1 | +42.7 |
| 56 | 3212.4 | 3254.0 | +41.6 |
| 57 | 3250.9 | 3291.8 | +40.9 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-16 01:49:06 → 2026-10-16 05:29:40, 13233 s, peak 4.05 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest