benzene+NH2+ethynyl C8H7N
B_410ac0fb2f · SMILES C#Cc1ccc(N)cc1 · InChIKey JXYITCJMBRETQX-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
42 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 | 103.0 | 115.8 | +12.7 |
| 2 | 147.5 | 165.3 | +17.8 |
| 3 | 256.7 | 272.6 | +15.9 |
| 4 | 314.8 | 341.8 | +27.1 |
| 5 | 376.7 | 384.2 | +7.5 |
| 6 | 415.1 | 425.0 | +10.0 |
| 7 | 423.3 | 427.6 | +4.3 |
| 8 | 460.0 | 478.0 | +18.0 |
| 9 | 514.3 | 546.4 | +32.1 |
| 10 | 533.2 | 562.8 | +29.6 |
| 11 | 557.8 | 600.5 | +42.7 |
| 12 | 593.6 | 607.0 | +13.4 |
| 13 | 625.3 | 662.4 | +37.0 |
| 14 | 662.7 | 676.1 | +13.3 |
| 15 | 723.8 | 729.2 | +5.4 |
| 16 | 730.6 | 749.6 | +19.0 |
| 17 | 823.8 | 843.8 | +20.0 |
| 18 | 837.1 | 855.7 | +18.6 |
| 19 | 852.8 | 863.9 | +11.1 |
| 20 | 945.0 | 977.3 | +32.4 |
| 21 | 951.9 | 980.4 | +28.5 |
| 22 | 1031.0 | 1035.8 | +4.9 |
| 23 | 1093.4 | 1103.5 | +10.1 |
| 24 | 1163.6 | 1159.0 | -4.6 |
| 25 | 1209.7 | 1208.7 | -1.0 |
| 26 | 1240.0 | 1258.8 | +18.7 |
| 27 | 1329.2 | 1303.1 | -26.1 |
| 28 | 1330.0 | 1343.3 | +13.3 |
| 29 | 1370.8 | 1358.3 | -12.5 |
| 30 | 1480.1 | 1493.2 | +13.1 |
| 31 | 1561.8 | 1580.2 | +18.4 |
| 32 | 1617.8 | 1649.8 | +32.0 |
| 33 | 1670.5 | 1698.5 | +28.0 |
| 34 | 1695.9 | 1720.1 | +24.2 |
| 35 | 2220.0 | 2260.1 | +40.1 |
| 36 | 3177.1 | 3221.2 | +44.1 |
| 37 | 3178.1 | 3221.9 | +43.9 |
| 38 | 3208.9 | 3251.9 | +43.0 |
| 39 | 3210.8 | 3253.6 | +42.8 |
| 40 | 3496.1 | 3531.4 | +35.3 |
| 41 | 3554.8 | 3602.6 | +47.7 |
| 42 | 3654.5 | 3703.9 | +49.4 |
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 06:13:17 → 2026-10-06 06:35:10, 1313 s, peak 2.22 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest