naphthalene+NH2+ethynyl C12H9N
B_4891e3d7c4 · SMILES C#Cc1cc2ccccc2cc1N · InChIKey JPNBYODBCTYDOR-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 87.4 | 93.3 | +5.9 |
| 2 | 122.3 | 136.1 | +13.8 |
| 3 | 135.4 | 151.6 | +16.2 |
| 4 | 222.4 | 231.9 | +9.5 |
| 5 | 288.6 | 294.1 | +5.5 |
| 6 | 293.6 | 306.0 | +12.4 |
| 7 | 359.8 | 373.5 | +13.7 |
| 8 | 382.1 | 388.2 | +6.1 |
| 9 | 393.0 | 405.1 | +12.1 |
| 10 | 430.9 | 437.6 | +6.6 |
| 11 | 456.2 | 464.8 | +8.6 |
| 12 | 479.9 | 486.1 | +6.3 |
| 13 | 502.1 | 517.1 | +15.0 |
| 14 | 524.9 | 560.3 | +35.5 |
| 15 | 558.1 | 577.0 | +18.9 |
| 16 | 566.2 | 602.6 | +36.4 |
| 17 | 602.7 | 611.6 | +8.9 |
| 18 | 634.9 | 637.9 | +3.1 |
| 19 | 645.1 | 666.9 | +21.8 |
| 20 | 663.0 | 688.5 | +25.5 |
| 21 | 714.1 | 733.1 | +19.1 |
| 22 | 759.1 | 766.2 | +7.0 |
| 23 | 760.8 | 771.9 | +11.0 |
| 24 | 766.8 | 780.4 | +13.6 |
| 25 | 839.0 | 848.4 | +9.4 |
| 26 | 846.5 | 861.3 | +14.8 |
| 27 | 875.7 | 893.4 | +17.7 |
| 28 | 907.8 | 931.5 | +23.6 |
| 29 | 924.6 | 932.1 | +7.5 |
| 30 | 951.4 | 984.1 | +32.7 |
| 31 | 983.9 | 1014.3 | +30.5 |
| 32 | 1049.6 | 1059.2 | +9.6 |
| 33 | 1119.9 | 1130.8 | +10.8 |
| 34 | 1138.2 | 1146.9 | +8.7 |
| 35 | 1188.0 | 1174.0 | -13.9 |
| 36 | 1189.5 | 1198.3 | +8.8 |
| 37 | 1222.5 | 1220.0 | -2.5 |
| 38 | 1277.2 | 1280.5 | +3.3 |
| 39 | 1301.1 | 1308.5 | +7.4 |
| 40 | 1326.4 | 1326.4 | -0.0 |
| 41 | 1382.5 | 1387.8 | +5.3 |
| 42 | 1414.3 | 1410.3 | -4.0 |
| 43 | 1424.5 | 1428.3 | +3.7 |
| 44 | 1500.0 | 1519.3 | +19.3 |
| 45 | 1517.6 | 1534.8 | +17.3 |
| 46 | 1553.4 | 1581.2 | +27.8 |
| 47 | 1616.8 | 1647.9 | +31.1 |
| 48 | 1658.0 | 1682.4 | +24.4 |
| 49 | 1678.8 | 1704.8 | +26.0 |
| 50 | 1691.3 | 1733.1 | +41.8 |
| 51 | 2212.1 | 2251.2 | +39.1 |
| 52 | 3170.9 | 3216.0 | +45.1 |
| 53 | 3174.8 | 3218.2 | +43.5 |
| 54 | 3179.4 | 3223.3 | +43.9 |
| 55 | 3192.6 | 3236.0 | +43.4 |
| 56 | 3198.9 | 3242.5 | +43.6 |
| 57 | 3206.7 | 3249.6 | +42.9 |
| 58 | 3492.3 | 3526.9 | +34.7 |
| 59 | 3557.8 | 3605.8 | +48.0 |
| 60 | 3665.4 | 3714.4 | +49.1 |
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 07:14:43 → 2026-10-06 08:24:13, 4169 s, peak 4.0 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest