acenaphthylene+vinyl C14H10
A2_3802542cb6 · SMILES C=Cc1ccc2c3c(cccc13)C=C2 · InChIKey GIYQZEAKOSYVSA-UHFFFAOYSA-N
Cheap level done imaginary mode confirmedanalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | -82.5 | -86.0 | -3.5 |
| 2 | 103.4 | 104.8 | +1.4 |
| 3 | 167.8 | 177.9 | +10.1 |
| 4 | 206.8 | 214.9 | +8.1 |
| 5 | 219.9 | 225.7 | +5.7 |
| 6 | 287.2 | 294.5 | +7.3 |
| 7 | 364.9 | 367.6 | +2.8 |
| 8 | 402.0 | 411.4 | +9.4 |
| 9 | 433.9 | 440.2 | +6.3 |
| 10 | 461.6 | 469.7 | +8.1 |
| 11 | 476.2 | 480.8 | +4.6 |
| 12 | 536.6 | 539.1 | +2.5 |
| 13 | 561.0 | 574.4 | +13.3 |
| 14 | 580.0 | 584.4 | +4.4 |
| 15 | 615.5 | 622.4 | +6.9 |
| 16 | 658.5 | 662.3 | +3.8 |
| 17 | 673.2 | 679.4 | +6.1 |
| 18 | 685.3 | 689.2 | +4.0 |
| 19 | 726.1 | 735.1 | +9.0 |
| 20 | 757.0 | 769.3 | +12.3 |
| 21 | 776.0 | 781.4 | +5.4 |
| 22 | 782.2 | 793.3 | +11.1 |
| 23 | 835.3 | 841.0 | +5.7 |
| 24 | 854.3 | 866.3 | +11.9 |
| 25 | 859.0 | 877.6 | +18.6 |
| 26 | 913.4 | 938.2 | +24.8 |
| 27 | 921.7 | 950.1 | +28.4 |
| 28 | 925.0 | 956.9 | +31.9 |
| 29 | 940.2 | 962.3 | +22.0 |
| 30 | 952.5 | 981.3 | +28.8 |
| 31 | 966.7 | 996.7 | +30.0 |
| 32 | 1020.4 | 1033.8 | +13.4 |
| 33 | 1043.6 | 1050.7 | +7.1 |
| 34 | 1061.2 | 1065.1 | +3.9 |
| 35 | 1070.1 | 1078.0 | +7.9 |
| 36 | 1115.2 | 1118.8 | +3.6 |
| 37 | 1141.9 | 1152.3 | +10.4 |
| 38 | 1192.0 | 1182.9 | -9.1 |
| 39 | 1219.7 | 1223.6 | +3.9 |
| 40 | 1234.6 | 1237.2 | +2.6 |
| 41 | 1254.4 | 1258.8 | +4.4 |
| 42 | 1295.0 | 1303.2 | +8.2 |
| 43 | 1337.1 | 1330.1 | -7.0 |
| 44 | 1369.5 | 1376.5 | +7.0 |
| 45 | 1396.5 | 1409.6 | +13.1 |
| 46 | 1405.9 | 1420.4 | +14.6 |
| 47 | 1449.7 | 1452.3 | +2.6 |
| 48 | 1476.3 | 1479.6 | +3.3 |
| 49 | 1483.6 | 1495.0 | +11.4 |
| 50 | 1502.0 | 1527.6 | +25.6 |
| 51 | 1532.9 | 1564.9 | +32.1 |
| 52 | 1556.1 | 1581.9 | +25.8 |
| 53 | 1645.3 | 1677.9 | +32.6 |
| 54 | 1655.0 | 1695.7 | +40.7 |
| 55 | 1669.2 | 1705.5 | +36.3 |
| 56 | 1703.9 | 1736.6 | +32.7 |
| 57 | 3171.1 | 3210.2 | +39.1 |
| 58 | 3181.1 | 3225.6 | +44.5 |
| 59 | 3184.5 | 3228.0 | +43.4 |
| 60 | 3185.4 | 3230.1 | +44.8 |
| 61 | 3197.0 | 3240.6 | +43.6 |
| 62 | 3205.8 | 3249.9 | +44.1 |
| 63 | 3214.1 | 3259.2 | +45.0 |
| 64 | 3225.4 | 3267.4 | +42.0 |
| 65 | 3245.1 | 3287.0 | +41.9 |
| 66 | 3250.3 | 3294.8 | +44.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-12, 2026-09-22 03:11:17 → 2026-09-22 04:17:14, 3957 s, peak 4.98 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest