naphthalene+CN+vinyl+ C13H9N
P3c_0f27b44587 · SMILES C=Cc1ccc2cc(C#N)ccc2c1 · InChIKey HUBTWVNMNAGSTM-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 48.1 | 59.8 | +11.6 |
| 2 | 91.9 | 101.8 | +9.9 |
| 3 | 118.6 | 138.5 | +19.9 |
| 4 | 162.8 | 167.6 | +4.8 |
| 5 | 183.7 | 188.0 | +4.2 |
| 6 | 204.7 | 217.1 | +12.4 |
| 7 | 273.7 | 284.0 | +10.3 |
| 8 | 315.5 | 314.9 | -0.6 |
| 9 | 365.5 | 375.2 | +9.7 |
| 10 | 386.2 | 398.2 | +12.0 |
| 11 | 428.3 | 439.8 | +11.4 |
| 12 | 448.6 | 454.9 | +6.3 |
| 13 | 490.7 | 493.3 | +2.6 |
| 14 | 512.1 | 515.3 | +3.2 |
| 15 | 518.7 | 523.0 | +4.3 |
| 16 | 566.7 | 581.3 | +14.7 |
| 17 | 587.5 | 588.6 | +1.1 |
| 18 | 628.8 | 632.8 | +4.1 |
| 19 | 677.9 | 680.5 | +2.6 |
| 20 | 706.2 | 714.7 | +8.5 |
| 21 | 744.7 | 746.2 | +1.5 |
| 22 | 761.5 | 768.4 | +7.0 |
| 23 | 834.8 | 840.1 | +5.3 |
| 24 | 835.6 | 841.4 | +5.8 |
| 25 | 851.4 | 858.5 | +7.1 |
| 26 | 926.8 | 938.8 | +12.0 |
| 27 | 933.6 | 944.3 | +10.7 |
| 28 | 938.9 | 962.1 | +23.2 |
| 29 | 971.7 | 982.0 | +10.3 |
| 30 | 988.5 | 998.5 | +10.0 |
| 31 | 997.2 | 1017.8 | +20.6 |
| 32 | 1004.1 | 1026.3 | +22.2 |
| 33 | 1013.4 | 1032.1 | +18.7 |
| 34 | 1055.8 | 1056.0 | +0.2 |
| 35 | 1148.0 | 1154.0 | +6.0 |
| 36 | 1181.0 | 1166.1 | -14.9 |
| 37 | 1205.5 | 1217.0 | +11.5 |
| 38 | 1230.4 | 1225.3 | -5.1 |
| 39 | 1277.1 | 1268.6 | -8.5 |
| 40 | 1298.6 | 1289.7 | -8.9 |
| 41 | 1316.8 | 1310.2 | -6.5 |
| 42 | 1343.8 | 1338.8 | -4.9 |
| 43 | 1354.0 | 1349.0 | -5.1 |
| 44 | 1371.6 | 1369.7 | -2.0 |
| 45 | 1430.4 | 1427.9 | -2.5 |
| 46 | 1469.4 | 1478.2 | +8.8 |
| 47 | 1486.1 | 1493.5 | +7.4 |
| 48 | 1517.7 | 1527.2 | +9.5 |
| 49 | 1534.1 | 1542.0 | +7.9 |
| 50 | 1559.3 | 1571.9 | +12.7 |
| 51 | 1610.5 | 1615.0 | +4.5 |
| 52 | 1623.0 | 1636.5 | +13.5 |
| 53 | 1634.2 | 1672.1 | +37.9 |
| 54 | 2327.1 | 2371.0 | +43.9 |
| 55 | 3188.4 | 3225.1 | +36.7 |
| 56 | 3192.9 | 3232.6 | +39.8 |
| 57 | 3206.3 | 3248.7 | +42.4 |
| 58 | 3213.8 | 3254.4 | +40.6 |
| 59 | 3214.7 | 3255.2 | +40.5 |
| 60 | 3221.8 | 3261.7 | +40.0 |
| 61 | 3237.8 | 3279.7 | +41.9 |
| 62 | 3241.8 | 3281.0 | +39.2 |
| 63 | 3282.7 | 3323.3 | +40.6 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-09 12:49:57 → 2026-10-09 15:22:46, 9168 s, peak 4.31 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest