naphthalene+NH2+ethynyl C12H9N
B_2824cc3445 · SMILES C#Cc1ccc2cc(N)ccc2c1 · InChIKey AVDVMYQBZCZBQW-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 | 69.8 | 82.9 | +13.1 |
| 2 | 126.8 | 143.8 | +17.0 |
| 3 | 168.8 | 184.6 | +15.8 |
| 4 | 182.8 | 189.8 | +7.0 |
| 5 | 279.1 | 288.6 | +9.5 |
| 6 | 302.5 | 318.8 | +16.3 |
| 7 | 312.0 | 337.2 | +25.3 |
| 8 | 369.3 | 374.3 | +4.9 |
| 9 | 406.1 | 420.4 | +14.3 |
| 10 | 429.9 | 437.7 | +7.9 |
| 11 | 467.2 | 484.7 | +17.5 |
| 12 | 481.9 | 492.6 | +10.6 |
| 13 | 526.2 | 531.8 | +5.6 |
| 14 | 534.7 | 567.0 | +32.3 |
| 15 | 555.8 | 570.8 | +15.0 |
| 16 | 563.3 | 592.7 | +29.3 |
| 17 | 584.8 | 624.4 | +39.6 |
| 18 | 616.9 | 628.5 | +11.6 |
| 19 | 625.3 | 674.3 | +49.0 |
| 20 | 680.4 | 690.9 | +10.4 |
| 21 | 687.7 | 696.0 | +8.3 |
| 22 | 764.9 | 776.0 | +11.0 |
| 23 | 769.2 | 783.1 | +13.9 |
| 24 | 819.3 | 834.5 | +15.2 |
| 25 | 820.8 | 837.9 | +17.1 |
| 26 | 849.5 | 859.0 | +9.5 |
| 27 | 869.4 | 891.0 | +21.6 |
| 28 | 907.8 | 937.3 | +29.5 |
| 29 | 951.6 | 960.5 | +8.9 |
| 30 | 954.5 | 986.9 | +32.4 |
| 31 | 966.5 | 995.5 | +29.1 |
| 32 | 985.1 | 996.1 | +11.0 |
| 33 | 1123.0 | 1130.3 | +7.3 |
| 34 | 1162.3 | 1165.1 | +2.8 |
| 35 | 1184.3 | 1190.8 | +6.5 |
| 36 | 1198.7 | 1193.8 | -4.9 |
| 37 | 1218.5 | 1219.5 | +1.0 |
| 38 | 1277.2 | 1277.8 | +0.6 |
| 39 | 1301.3 | 1310.4 | +9.1 |
| 40 | 1330.0 | 1333.0 | +3.0 |
| 41 | 1380.6 | 1389.8 | +9.2 |
| 42 | 1420.7 | 1421.8 | +1.0 |
| 43 | 1434.1 | 1432.7 | -1.3 |
| 44 | 1469.9 | 1489.5 | +19.6 |
| 45 | 1532.5 | 1552.5 | +20.0 |
| 46 | 1554.9 | 1581.8 | +26.9 |
| 47 | 1617.7 | 1649.2 | +31.5 |
| 48 | 1662.9 | 1690.7 | +27.8 |
| 49 | 1683.2 | 1710.7 | +27.4 |
| 50 | 1697.8 | 1733.8 | +36.0 |
| 51 | 2220.8 | 2259.5 | +38.6 |
| 52 | 3170.3 | 3215.1 | +44.8 |
| 53 | 3175.1 | 3219.1 | +44.0 |
| 54 | 3182.4 | 3226.1 | +43.7 |
| 55 | 3192.7 | 3236.8 | +44.2 |
| 56 | 3196.8 | 3240.2 | +43.4 |
| 57 | 3210.5 | 3253.5 | +43.0 |
| 58 | 3495.5 | 3530.4 | +34.9 |
| 59 | 3554.1 | 3602.1 | +48.0 |
| 60 | 3653.8 | 3703.1 | +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, 2026-10-05 19:01:44 → 2026-10-05 20:08:42, 4018 s, peak 3.96 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest