acenaphthylene+CN C13H7N
A2_82cfd45c7d · SMILES N#Cc1ccc2c3c(cccc13)C=C2 · InChIKey YCWHUWSMNBWSOM-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 | 91.7 | 105.3 | +13.6 |
| 2 | 128.0 | 147.6 | +19.7 |
| 3 | 168.0 | 182.7 | +14.7 |
| 4 | 218.9 | 226.7 | +7.8 |
| 5 | 260.6 | 274.7 | +14.1 |
| 6 | 370.2 | 387.7 | +17.5 |
| 7 | 395.9 | 399.8 | +3.9 |
| 8 | 404.4 | 417.3 | +12.9 |
| 9 | 463.0 | 473.3 | +10.3 |
| 10 | 481.4 | 486.7 | +5.3 |
| 11 | 517.0 | 531.8 | +14.8 |
| 12 | 536.7 | 541.0 | +4.3 |
| 13 | 589.2 | 599.8 | +10.6 |
| 14 | 597.9 | 605.0 | +7.1 |
| 15 | 628.8 | 637.4 | +8.6 |
| 16 | 660.2 | 666.3 | +6.1 |
| 17 | 684.0 | 689.1 | +5.1 |
| 18 | 694.9 | 707.1 | +12.2 |
| 19 | 751.7 | 762.2 | +10.6 |
| 20 | 774.2 | 779.5 | +5.3 |
| 21 | 794.1 | 806.4 | +12.2 |
| 22 | 835.6 | 840.4 | +4.8 |
| 23 | 851.5 | 862.9 | +11.4 |
| 24 | 869.0 | 888.4 | +19.4 |
| 25 | 925.4 | 956.8 | +31.4 |
| 26 | 940.3 | 958.0 | +17.7 |
| 27 | 946.5 | 973.2 | +26.6 |
| 28 | 960.6 | 990.2 | +29.7 |
| 29 | 983.9 | 1015.1 | +31.2 |
| 30 | 1042.8 | 1048.9 | +6.0 |
| 31 | 1066.8 | 1076.5 | +9.8 |
| 32 | 1116.8 | 1118.1 | +1.3 |
| 33 | 1139.1 | 1147.3 | +8.2 |
| 34 | 1172.1 | 1174.0 | +1.9 |
| 35 | 1209.0 | 1213.1 | +4.1 |
| 36 | 1234.5 | 1240.8 | +6.4 |
| 37 | 1256.1 | 1262.0 | +5.9 |
| 38 | 1290.6 | 1302.5 | +11.9 |
| 39 | 1339.2 | 1324.8 | -14.5 |
| 40 | 1402.0 | 1413.6 | +11.6 |
| 41 | 1405.4 | 1423.6 | +18.2 |
| 42 | 1450.0 | 1454.5 | +4.5 |
| 43 | 1479.2 | 1486.9 | +7.7 |
| 44 | 1499.6 | 1527.1 | +27.5 |
| 45 | 1528.0 | 1560.8 | +32.8 |
| 46 | 1558.0 | 1583.3 | +25.4 |
| 47 | 1644.5 | 1675.6 | +31.0 |
| 48 | 1658.7 | 1701.5 | +42.9 |
| 49 | 1672.3 | 1710.0 | +37.6 |
| 50 | 2338.2 | 2379.3 | +41.1 |
| 51 | 3188.1 | 3230.7 | +42.6 |
| 52 | 3198.3 | 3240.3 | +42.0 |
| 53 | 3201.5 | 3243.8 | +42.3 |
| 54 | 3215.7 | 3257.6 | +41.8 |
| 55 | 3217.5 | 3259.8 | +42.3 |
| 56 | 3231.2 | 3272.6 | +41.4 |
| 57 | 3250.9 | 3292.2 | +41.3 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-12 19:56:22 → 2026-10-12 22:19:31, 8587 s, peak 4.07 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest