naphthalene+OH+CN C11H7NO
B_8393df5514 · SMILES N#Cc1c(O)ccc2ccccc12 · InChIKey FQEORPZFSMZRSP-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 | 94.1 | 108.6 | +14.5 |
| 2 | 127.5 | 136.2 | +8.7 |
| 3 | 134.1 | 152.8 | +18.7 |
| 4 | 196.3 | 212.3 | +16.0 |
| 5 | 286.8 | 294.6 | +7.9 |
| 6 | 299.5 | 313.6 | +14.1 |
| 7 | 356.9 | 417.7 | +60.8 |
| 8 | 403.6 | 419.3 | +15.6 |
| 9 | 407.3 | 423.8 | +16.5 |
| 10 | 436.5 | 439.6 | +3.2 |
| 11 | 467.7 | 475.5 | +7.8 |
| 12 | 485.4 | 497.9 | +12.6 |
| 13 | 542.6 | 553.2 | +10.6 |
| 14 | 548.6 | 556.8 | +8.2 |
| 15 | 587.6 | 600.0 | +12.4 |
| 16 | 615.7 | 627.5 | +11.9 |
| 17 | 688.7 | 698.7 | +10.0 |
| 18 | 692.2 | 707.2 | +15.1 |
| 19 | 742.0 | 745.7 | +3.8 |
| 20 | 764.8 | 774.5 | +9.7 |
| 21 | 788.7 | 802.8 | +14.1 |
| 22 | 817.4 | 840.1 | +22.8 |
| 23 | 868.3 | 876.3 | +8.1 |
| 24 | 887.4 | 900.8 | +13.4 |
| 25 | 947.0 | 976.0 | +29.0 |
| 26 | 965.2 | 991.4 | +26.2 |
| 27 | 982.3 | 992.8 | +10.5 |
| 28 | 998.5 | 1029.2 | +30.7 |
| 29 | 1059.2 | 1068.9 | +9.7 |
| 30 | 1084.0 | 1097.5 | +13.6 |
| 31 | 1179.5 | 1171.0 | -8.5 |
| 32 | 1191.8 | 1188.0 | -3.8 |
| 33 | 1198.2 | 1208.1 | +9.9 |
| 34 | 1250.7 | 1247.2 | -3.5 |
| 35 | 1258.3 | 1275.6 | +17.2 |
| 36 | 1301.9 | 1319.1 | +17.2 |
| 37 | 1322.2 | 1324.5 | +2.4 |
| 38 | 1393.2 | 1396.9 | +3.7 |
| 39 | 1414.8 | 1423.8 | +9.1 |
| 40 | 1440.9 | 1444.7 | +3.8 |
| 41 | 1483.2 | 1497.8 | +14.6 |
| 42 | 1526.1 | 1545.5 | +19.4 |
| 43 | 1565.6 | 1595.8 | +30.2 |
| 44 | 1633.3 | 1669.3 | +36.0 |
| 45 | 1663.0 | 1689.2 | +26.2 |
| 46 | 1680.7 | 1724.1 | +43.4 |
| 47 | 2339.0 | 2378.8 | +39.8 |
| 48 | 3175.7 | 3219.5 | +43.8 |
| 49 | 3182.6 | 3225.8 | +43.2 |
| 50 | 3193.8 | 3236.6 | +42.8 |
| 51 | 3198.0 | 3241.2 | +43.1 |
| 52 | 3208.4 | 3250.9 | +42.5 |
| 53 | 3216.7 | 3259.2 | +42.5 |
| 54 | 3752.3 | 3791.0 | +38.7 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-06 21:58:47 → 2026-10-06 22:58:14, 3567 s, peak 3.78 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest