naphthalene+OH+CN C11H7NO
B_8b9f430aef · SMILES N#Cc1ccc2ccccc2c1O · InChIKey QKXUIBZLBWCUNU-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 | 72.6 | 91.7 | +19.0 |
| 2 | 80.5 | 123.5 | +43.1 |
| 3 | 137.0 | 156.5 | +19.5 |
| 4 | 204.7 | 227.5 | +22.8 |
| 5 | 227.1 | 278.5 | +51.4 |
| 6 | 266.3 | 299.2 | +33.0 |
| 7 | 308.5 | 322.9 | +14.5 |
| 8 | 392.5 | 396.0 | +3.5 |
| 9 | 429.6 | 444.3 | +14.7 |
| 10 | 440.4 | 456.7 | +16.3 |
| 11 | 451.3 | 468.0 | +16.7 |
| 12 | 484.6 | 488.5 | +3.9 |
| 13 | 558.9 | 566.0 | +7.1 |
| 14 | 561.5 | 575.9 | +14.4 |
| 15 | 577.3 | 590.8 | +13.5 |
| 16 | 630.6 | 639.9 | +9.3 |
| 17 | 681.3 | 687.0 | +5.7 |
| 18 | 688.9 | 706.6 | +17.7 |
| 19 | 737.7 | 744.9 | +7.2 |
| 20 | 747.6 | 762.0 | +14.4 |
| 21 | 781.8 | 803.8 | +21.9 |
| 22 | 820.8 | 837.1 | +16.3 |
| 23 | 867.9 | 890.3 | +22.4 |
| 24 | 882.7 | 892.1 | +9.3 |
| 25 | 930.7 | 942.6 | +11.9 |
| 26 | 940.7 | 972.0 | +31.4 |
| 27 | 963.0 | 990.4 | +27.4 |
| 28 | 992.1 | 1025.4 | +33.3 |
| 29 | 1062.0 | 1071.6 | +9.6 |
| 30 | 1117.7 | 1126.7 | +9.0 |
| 31 | 1185.1 | 1171.5 | -13.7 |
| 32 | 1198.8 | 1198.9 | +0.1 |
| 33 | 1219.9 | 1229.3 | +9.4 |
| 34 | 1244.3 | 1241.3 | -3.0 |
| 35 | 1250.5 | 1267.1 | +16.7 |
| 36 | 1292.0 | 1300.1 | +8.2 |
| 37 | 1309.5 | 1322.8 | +13.3 |
| 38 | 1396.0 | 1396.6 | +0.6 |
| 39 | 1423.2 | 1431.6 | +8.4 |
| 40 | 1454.9 | 1462.5 | +7.6 |
| 41 | 1476.2 | 1493.8 | +17.5 |
| 42 | 1517.7 | 1534.3 | +16.6 |
| 43 | 1562.8 | 1590.3 | +27.5 |
| 44 | 1628.3 | 1659.2 | +30.9 |
| 45 | 1660.6 | 1689.1 | +28.5 |
| 46 | 1685.1 | 1732.0 | +46.9 |
| 47 | 2345.7 | 2385.5 | +39.8 |
| 48 | 3158.1 | 3205.7 | +47.6 |
| 49 | 3187.8 | 3231.0 | +43.2 |
| 50 | 3199.9 | 3242.7 | +42.8 |
| 51 | 3202.5 | 3244.8 | +42.3 |
| 52 | 3215.7 | 3258.0 | +42.3 |
| 53 | 3224.0 | 3266.0 | +41.9 |
| 54 | 3774.9 | 3815.2 | +40.3 |
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, 2026-10-07 00:41:58 → 2026-10-07 01:42:36, 3637 s, peak 3.75 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest