naphthalene+OH+CN+ C11H7NO
P3c_0da4a5aea1 · SMILES N#Cc1ccc2cc(O)ccc2c1 · InChIKey WKTNIBWKHNIPQR-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
54 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 | 64.9 | 84.2 | +19.3 |
| 2 | 127.2 | 152.1 | +24.9 |
| 3 | 157.0 | 178.3 | +21.3 |
| 4 | 178.2 | 180.2 | +2.0 |
| 5 | 282.8 | 301.9 | +19.1 |
| 6 | 289.8 | 302.2 | +12.4 |
| 7 | 355.7 | 360.9 | +5.2 |
| 8 | 388.0 | 400.2 | +12.3 |
| 9 | 429.7 | 443.0 | +13.3 |
| 10 | 448.2 | 460.5 | +12.4 |
| 11 | 450.9 | 463.4 | +12.6 |
| 12 | 521.6 | 525.6 | +4.0 |
| 13 | 545.3 | 556.8 | +11.5 |
| 14 | 555.9 | 582.7 | +26.8 |
| 15 | 567.7 | 600.8 | +33.1 |
| 16 | 596.8 | 605.9 | +9.0 |
| 17 | 675.5 | 679.8 | +4.3 |
| 18 | 677.4 | 688.0 | +10.5 |
| 19 | 742.3 | 749.1 | +6.9 |
| 20 | 751.2 | 752.6 | +1.4 |
| 21 | 824.9 | 834.9 | +9.9 |
| 22 | 852.4 | 856.8 | +4.4 |
| 23 | 852.8 | 858.2 | +5.5 |
| 24 | 882.7 | 896.7 | +13.9 |
| 25 | 940.8 | 950.0 | +9.2 |
| 26 | 944.9 | 963.5 | +18.6 |
| 27 | 972.6 | 983.4 | +10.8 |
| 28 | 994.6 | 1012.1 | +17.4 |
| 29 | 1003.8 | 1027.1 | +23.3 |
| 30 | 1140.6 | 1148.5 | +8.0 |
| 31 | 1169.9 | 1167.9 | -2.0 |
| 32 | 1194.4 | 1208.3 | +13.9 |
| 33 | 1204.3 | 1218.1 | +13.8 |
| 34 | 1229.8 | 1225.2 | -4.6 |
| 35 | 1287.3 | 1297.7 | +10.4 |
| 36 | 1323.0 | 1314.2 | -8.8 |
| 37 | 1352.4 | 1342.2 | -10.2 |
| 38 | 1390.3 | 1395.4 | +5.1 |
| 39 | 1413.3 | 1413.4 | +0.0 |
| 40 | 1456.8 | 1471.3 | +14.6 |
| 41 | 1476.5 | 1494.7 | +18.1 |
| 42 | 1517.1 | 1521.4 | +4.3 |
| 43 | 1553.2 | 1565.1 | +11.9 |
| 44 | 1564.8 | 1582.1 | +17.3 |
| 45 | 1618.7 | 1632.3 | +13.6 |
| 46 | 1634.6 | 1673.3 | +38.6 |
| 47 | 2315.7 | 2357.6 | +41.9 |
| 48 | 3198.0 | 3239.4 | +41.4 |
| 49 | 3216.3 | 3255.9 | +39.6 |
| 50 | 3219.6 | 3260.4 | +40.9 |
| 51 | 3224.2 | 3263.8 | +39.7 |
| 52 | 3241.5 | 3280.3 | +38.8 |
| 53 | 3246.1 | 3285.3 | +39.2 |
| 54 | 3693.0 | 3727.7 | +34.7 |
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 05:42:56 → 2026-10-09 07:34:19, 6683 s, peak 3.65 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest