naphthalene+OH+CN C11H7NO
B_9b8d1fd189 · SMILES N#Cc1ccc(O)c2ccccc12 · InChIKey WRCUUNRCGDNUQJ-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 | 71.3 | 113.2 | +41.9 |
| 2 | 99.8 | 119.4 | +19.6 |
| 3 | 135.2 | 152.4 | +17.2 |
| 4 | 180.6 | 196.1 | +15.4 |
| 5 | 232.0 | 303.2 | +71.2 |
| 6 | 288.8 | 308.1 | +19.4 |
| 7 | 305.9 | 320.3 | +14.4 |
| 8 | 413.1 | 416.9 | +3.8 |
| 9 | 425.9 | 439.7 | +13.8 |
| 10 | 438.8 | 454.5 | +15.7 |
| 11 | 472.2 | 484.5 | +12.3 |
| 12 | 484.8 | 489.3 | +4.5 |
| 13 | 509.2 | 526.8 | +17.6 |
| 14 | 555.2 | 559.7 | +4.5 |
| 15 | 622.4 | 634.5 | +12.1 |
| 16 | 624.5 | 636.0 | +11.5 |
| 17 | 647.0 | 664.0 | +17.0 |
| 18 | 703.2 | 709.4 | +6.1 |
| 19 | 739.4 | 745.8 | +6.4 |
| 20 | 762.6 | 779.0 | +16.4 |
| 21 | 775.7 | 792.6 | +16.9 |
| 22 | 807.1 | 811.6 | +4.5 |
| 23 | 851.4 | 869.7 | +18.3 |
| 24 | 864.0 | 885.8 | +21.8 |
| 25 | 943.3 | 974.9 | +31.6 |
| 26 | 956.0 | 981.3 | +25.3 |
| 27 | 998.8 | 1028.4 | +29.6 |
| 28 | 1028.8 | 1037.0 | +8.2 |
| 29 | 1064.9 | 1074.1 | +9.2 |
| 30 | 1082.9 | 1092.4 | +9.6 |
| 31 | 1184.3 | 1186.0 | +1.8 |
| 32 | 1193.0 | 1191.4 | -1.6 |
| 33 | 1206.5 | 1202.0 | -4.5 |
| 34 | 1219.2 | 1230.9 | +11.6 |
| 35 | 1264.2 | 1268.4 | +4.2 |
| 36 | 1297.7 | 1291.9 | -5.8 |
| 37 | 1326.7 | 1333.8 | +7.1 |
| 38 | 1399.4 | 1407.0 | +7.6 |
| 39 | 1416.9 | 1422.8 | +5.9 |
| 40 | 1441.1 | 1452.9 | +11.8 |
| 41 | 1488.3 | 1497.0 | +8.6 |
| 42 | 1506.4 | 1526.8 | +20.5 |
| 43 | 1570.5 | 1597.7 | +27.2 |
| 44 | 1633.4 | 1667.5 | +34.2 |
| 45 | 1651.9 | 1676.7 | +24.8 |
| 46 | 1681.3 | 1723.3 | +42.1 |
| 47 | 2335.0 | 2374.7 | +39.7 |
| 48 | 3158.2 | 3205.8 | +47.6 |
| 49 | 3196.3 | 3238.8 | +42.5 |
| 50 | 3208.1 | 3250.5 | +42.5 |
| 51 | 3214.2 | 3256.1 | +41.9 |
| 52 | 3218.1 | 3260.6 | +42.5 |
| 53 | 3229.4 | 3271.4 | +42.0 |
| 54 | 3772.5 | 3812.9 | +40.5 |
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 01:55:12 → 2026-10-07 02:56:33, 3680 s, peak 3.8 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest