naphthalene+CN+ethynyl+ C13H7N
P3c_168ec38a52 · SMILES C#Cc1cc(C#N)c2ccccc2c1 · InChIKey JBGLULMXQCZSIX-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 | 80.3 | 99.4 | +19.1 |
| 2 | 104.4 | 122.0 | +17.5 |
| 3 | 115.4 | 136.2 | +20.8 |
| 4 | 140.9 | 161.8 | +20.9 |
| 5 | 178.0 | 185.0 | +6.9 |
| 6 | 221.1 | 241.4 | +20.3 |
| 7 | 337.6 | 349.4 | +11.8 |
| 8 | 356.8 | 368.6 | +11.8 |
| 9 | 379.6 | 370.4 | -9.3 |
| 10 | 396.0 | 405.8 | +9.7 |
| 11 | 429.0 | 433.3 | +4.3 |
| 12 | 465.2 | 468.3 | +3.1 |
| 13 | 479.6 | 490.4 | +10.9 |
| 14 | 492.4 | 498.6 | +6.2 |
| 15 | 512.6 | 522.4 | +9.8 |
| 16 | 618.9 | 617.6 | -1.4 |
| 17 | 633.2 | 639.8 | +6.6 |
| 18 | 637.4 | 644.0 | +6.6 |
| 19 | 639.7 | 645.5 | +5.8 |
| 20 | 677.9 | 719.2 | +41.4 |
| 21 | 701.8 | 756.2 | +54.4 |
| 22 | 760.9 | 765.3 | +4.4 |
| 23 | 763.3 | 766.5 | +3.2 |
| 24 | 779.5 | 787.0 | +7.5 |
| 25 | 881.4 | 882.3 | +0.9 |
| 26 | 903.1 | 919.2 | +16.1 |
| 27 | 931.2 | 941.5 | +10.3 |
| 28 | 944.0 | 953.1 | +9.1 |
| 29 | 956.7 | 961.4 | +4.7 |
| 30 | 996.0 | 1016.9 | +20.9 |
| 31 | 1028.2 | 1050.1 | +21.9 |
| 32 | 1044.3 | 1053.6 | +9.3 |
| 33 | 1067.3 | 1075.7 | +8.4 |
| 34 | 1147.2 | 1152.0 | +4.8 |
| 35 | 1192.3 | 1167.8 | -24.5 |
| 36 | 1206.2 | 1201.7 | -4.5 |
| 37 | 1257.2 | 1258.8 | +1.7 |
| 38 | 1303.5 | 1288.1 | -15.4 |
| 39 | 1325.9 | 1332.7 | +6.8 |
| 40 | 1356.9 | 1334.1 | -22.8 |
| 41 | 1404.4 | 1394.9 | -9.5 |
| 42 | 1433.2 | 1444.6 | +11.4 |
| 43 | 1453.7 | 1454.6 | +0.8 |
| 44 | 1482.9 | 1491.7 | +8.8 |
| 45 | 1542.5 | 1545.5 | +2.9 |
| 46 | 1562.1 | 1559.7 | -2.4 |
| 47 | 1592.7 | 1607.2 | +14.5 |
| 48 | 1608.2 | 1643.1 | +34.9 |
| 49 | 2173.0 | 2173.4 | +0.4 |
| 50 | 2330.8 | 2369.0 | +38.2 |
| 51 | 3214.7 | 3254.9 | +40.2 |
| 52 | 3218.8 | 3259.0 | +40.3 |
| 53 | 3223.2 | 3263.8 | +40.6 |
| 54 | 3228.9 | 3268.4 | +39.5 |
| 55 | 3239.6 | 3278.7 | +39.1 |
| 56 | 3245.1 | 3284.4 | +39.3 |
| 57 | 3461.2 | 3491.3 | +30.0 |
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, 2026-10-10 04:33:15 → 2026-10-10 06:54:21, 8465 s, peak 4.11 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest