styrene+NH2 C8H9N
B_73ddb2ccf8 · SMILES C=C(N)c1ccccc1 · InChIKey FUXMOFPWLDVQTM-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
48 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 | 81.0 | 99.7 | +18.7 |
| 2 | 148.4 | 162.5 | +14.2 |
| 3 | 225.4 | 236.3 | +10.9 |
| 4 | 353.5 | 362.1 | +8.6 |
| 5 | 381.5 | 392.0 | +10.4 |
| 6 | 405.8 | 419.2 | +13.5 |
| 7 | 422.2 | 432.8 | +10.6 |
| 8 | 517.2 | 523.4 | +6.3 |
| 9 | 556.2 | 564.2 | +8.0 |
| 10 | 614.7 | 627.1 | +12.4 |
| 11 | 634.7 | 638.6 | +4.0 |
| 12 | 674.5 | 681.4 | +6.8 |
| 13 | 716.0 | 725.7 | +9.7 |
| 14 | 759.9 | 768.6 | +8.8 |
| 15 | 785.4 | 799.7 | +14.3 |
| 16 | 790.0 | 804.6 | +14.6 |
| 17 | 809.9 | 845.1 | +35.2 |
| 18 | 868.7 | 883.9 | +15.2 |
| 19 | 941.1 | 962.8 | +21.6 |
| 20 | 978.5 | 998.9 | +20.4 |
| 21 | 995.5 | 1006.8 | +11.4 |
| 22 | 999.6 | 1024.5 | +24.9 |
| 23 | 1017.3 | 1025.7 | +8.4 |
| 24 | 1056.2 | 1066.7 | +10.5 |
| 25 | 1108.9 | 1119.0 | +10.1 |
| 26 | 1120.2 | 1130.7 | +10.5 |
| 27 | 1189.5 | 1185.8 | -3.6 |
| 28 | 1192.8 | 1205.9 | +13.1 |
| 29 | 1213.6 | 1217.0 | +3.3 |
| 30 | 1337.1 | 1309.8 | -27.3 |
| 31 | 1365.6 | 1359.9 | -5.7 |
| 32 | 1388.0 | 1413.5 | +25.5 |
| 33 | 1465.5 | 1470.3 | +4.7 |
| 34 | 1493.2 | 1504.3 | +11.2 |
| 35 | 1544.7 | 1560.5 | +15.8 |
| 36 | 1633.5 | 1665.8 | +32.3 |
| 37 | 1663.1 | 1692.3 | +29.2 |
| 38 | 1673.0 | 1701.9 | +28.9 |
| 39 | 1712.8 | 1743.8 | +31.0 |
| 40 | 3173.3 | 3213.2 | +39.9 |
| 41 | 3180.0 | 3223.1 | +43.2 |
| 42 | 3189.1 | 3232.3 | +43.2 |
| 43 | 3201.3 | 3244.7 | +43.4 |
| 44 | 3210.0 | 3253.8 | +43.8 |
| 45 | 3214.7 | 3258.6 | +43.9 |
| 46 | 3265.0 | 3309.9 | +44.9 |
| 47 | 3517.4 | 3568.7 | +51.3 |
| 48 | 3618.9 | 3670.7 | +51.8 |
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 17:57:15 → 2026-10-06 18:23:45, 1589 s, peak 2.43 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest