biphenyl+COOH C13H10O2
B_b27d511b09 · SMILES O=C(O)c1ccc(-c2ccccc2)cc1 · InChIKey NNJMFJSKMRYHSR-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 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 | 52.3 | 63.9 | +11.5 |
| 2 | 56.1 | 80.8 | +24.8 |
| 3 | 85.2 | 106.1 | +20.9 |
| 4 | 94.4 | 110.2 | +15.9 |
| 5 | 163.7 | 175.4 | +11.7 |
| 6 | 209.0 | 220.8 | +11.8 |
| 7 | 248.4 | 250.7 | +2.3 |
| 8 | 302.8 | 314.7 | +11.9 |
| 9 | 383.9 | 391.8 | +7.9 |
| 10 | 416.4 | 424.3 | +7.9 |
| 11 | 423.2 | 435.7 | +12.5 |
| 12 | 453.1 | 459.4 | +6.3 |
| 13 | 484.4 | 493.1 | +8.7 |
| 14 | 521.8 | 529.3 | +7.5 |
| 15 | 551.8 | 562.9 | +11.1 |
| 16 | 615.6 | 635.3 | +19.7 |
| 17 | 632.3 | 643.1 | +10.8 |
| 18 | 634.9 | 652.3 | +17.5 |
| 19 | 652.6 | 656.5 | +3.9 |
| 20 | 713.4 | 720.1 | +6.7 |
| 21 | 715.7 | 724.9 | +9.2 |
| 22 | 722.9 | 743.8 | +20.9 |
| 23 | 763.9 | 777.5 | +13.6 |
| 24 | 795.0 | 812.6 | +17.6 |
| 25 | 806.7 | 816.7 | +10.0 |
| 26 | 861.0 | 870.6 | +9.6 |
| 27 | 863.3 | 882.7 | +19.4 |
| 28 | 877.2 | 896.3 | +19.0 |
| 29 | 933.8 | 951.7 | +17.9 |
| 30 | 971.3 | 995.6 | +24.4 |
| 31 | 981.3 | 1011.0 | +29.7 |
| 32 | 995.4 | 1021.4 | +26.0 |
| 33 | 998.0 | 1022.2 | +24.2 |
| 34 | 1017.5 | 1024.8 | +7.3 |
| 35 | 1025.5 | 1034.0 | +8.4 |
| 36 | 1044.1 | 1053.0 | +8.9 |
| 37 | 1069.6 | 1078.3 | +8.6 |
| 38 | 1114.6 | 1121.5 | +6.9 |
| 39 | 1121.0 | 1136.3 | +15.3 |
| 40 | 1147.8 | 1151.8 | +4.0 |
| 41 | 1194.3 | 1186.1 | -8.2 |
| 42 | 1204.1 | 1213.1 | +9.0 |
| 43 | 1217.1 | 1220.3 | +3.1 |
| 44 | 1233.8 | 1254.8 | +20.9 |
| 45 | 1313.2 | 1289.9 | -23.3 |
| 46 | 1317.2 | 1314.8 | -2.4 |
| 47 | 1349.2 | 1337.3 | -11.9 |
| 48 | 1353.6 | 1347.7 | -5.9 |
| 49 | 1372.7 | 1365.5 | -7.2 |
| 50 | 1395.3 | 1419.0 | +23.8 |
| 51 | 1449.5 | 1460.5 | +11.0 |
| 52 | 1496.3 | 1508.4 | +12.2 |
| 53 | 1539.2 | 1550.0 | +10.8 |
| 54 | 1564.0 | 1586.8 | +22.9 |
| 55 | 1612.5 | 1644.5 | +32.1 |
| 56 | 1639.2 | 1672.4 | +33.2 |
| 57 | 1661.2 | 1700.3 | +39.1 |
| 58 | 1667.9 | 1709.3 | +41.4 |
| 59 | 1818.4 | 1852.8 | +34.5 |
| 60 | 3182.4 | 3225.3 | +42.9 |
| 61 | 3188.6 | 3232.0 | +43.4 |
| 62 | 3197.0 | 3241.0 | +44.0 |
| 63 | 3200.2 | 3244.1 | +43.9 |
| 64 | 3202.6 | 3245.9 | +43.3 |
| 65 | 3205.6 | 3248.6 | +43.0 |
| 66 | 3212.8 | 3255.3 | +42.5 |
| 67 | 3226.4 | 3269.2 | +42.8 |
| 68 | 3231.4 | 3274.6 | +43.1 |
| 69 | 3699.1 | 3738.9 | +39.9 |
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 12:01:37 → 2026-10-07 13:36:45, 5707 s, peak 4.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest