biphenyl+COOH C13H10O2
B_cf8ebc3ad0 · SMILES O=C(O)c1cccc(-c2ccccc2)c1 · InChIKey XNLWJFYYOIRPIO-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 | 67.3 | +15.0 |
| 2 | 53.0 | 89.0 | +36.0 |
| 3 | 84.7 | 96.2 | +11.5 |
| 4 | 105.8 | 119.8 | +14.0 |
| 5 | 167.9 | 185.4 | +17.5 |
| 6 | 200.7 | 211.1 | +10.4 |
| 7 | 275.5 | 285.4 | +9.9 |
| 8 | 288.9 | 293.5 | +4.6 |
| 9 | 359.3 | 364.9 | +5.6 |
| 10 | 404.6 | 410.3 | +5.7 |
| 11 | 418.4 | 426.9 | +8.5 |
| 12 | 436.0 | 448.5 | +12.5 |
| 13 | 487.4 | 497.0 | +9.5 |
| 14 | 534.3 | 541.9 | +7.6 |
| 15 | 558.9 | 573.8 | +14.9 |
| 16 | 628.8 | 632.8 | +4.0 |
| 17 | 631.3 | 637.7 | +6.5 |
| 18 | 635.9 | 651.4 | +15.5 |
| 19 | 643.7 | 670.0 | +26.4 |
| 20 | 709.7 | 722.1 | +12.4 |
| 21 | 714.1 | 725.7 | +11.6 |
| 22 | 728.3 | 735.9 | +7.6 |
| 23 | 758.1 | 773.2 | +15.1 |
| 24 | 784.8 | 801.1 | +16.3 |
| 25 | 832.0 | 848.2 | +16.2 |
| 26 | 848.2 | 858.4 | +10.2 |
| 27 | 861.0 | 873.2 | +12.1 |
| 28 | 926.3 | 945.7 | +19.4 |
| 29 | 945.4 | 971.2 | +25.8 |
| 30 | 958.5 | 976.1 | +17.5 |
| 31 | 970.4 | 997.1 | +26.7 |
| 32 | 990.5 | 1020.2 | +29.6 |
| 33 | 996.8 | 1022.2 | +25.4 |
| 34 | 1014.8 | 1022.6 | +7.8 |
| 35 | 1019.8 | 1027.5 | +7.7 |
| 36 | 1048.3 | 1058.4 | +10.1 |
| 37 | 1076.2 | 1083.4 | +7.2 |
| 38 | 1114.5 | 1121.4 | +6.8 |
| 39 | 1126.8 | 1135.0 | +8.2 |
| 40 | 1133.1 | 1145.0 | +11.8 |
| 41 | 1194.0 | 1186.7 | -7.3 |
| 42 | 1200.0 | 1203.3 | +3.2 |
| 43 | 1214.1 | 1217.0 | +3.0 |
| 44 | 1219.5 | 1241.5 | +21.9 |
| 45 | 1306.6 | 1288.6 | -17.9 |
| 46 | 1315.5 | 1312.5 | -2.9 |
| 47 | 1345.6 | 1328.8 | -16.7 |
| 48 | 1358.8 | 1352.0 | -6.8 |
| 49 | 1375.7 | 1364.7 | -11.0 |
| 50 | 1392.9 | 1414.6 | +21.7 |
| 51 | 1466.4 | 1483.5 | +17.1 |
| 52 | 1500.7 | 1514.0 | +13.4 |
| 53 | 1528.6 | 1541.5 | +12.8 |
| 54 | 1551.3 | 1568.9 | +17.6 |
| 55 | 1630.9 | 1662.9 | +32.0 |
| 56 | 1642.3 | 1676.5 | +34.1 |
| 57 | 1659.8 | 1697.8 | +38.1 |
| 58 | 1663.3 | 1704.7 | +41.5 |
| 59 | 1820.5 | 1855.3 | +34.8 |
| 60 | 3181.4 | 3224.4 | +43.0 |
| 61 | 3187.5 | 3231.0 | +43.5 |
| 62 | 3191.2 | 3234.4 | +43.1 |
| 63 | 3197.3 | 3240.7 | +43.4 |
| 64 | 3203.1 | 3246.4 | +43.3 |
| 65 | 3207.6 | 3250.7 | +43.1 |
| 66 | 3211.7 | 3254.7 | +43.0 |
| 67 | 3225.5 | 3269.3 | +43.8 |
| 68 | 3235.1 | 3278.1 | +43.0 |
| 69 | 3698.3 | 3738.2 | +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 14:05:16 → 2026-10-07 15:40:42, 5725 s, peak 5.02 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest