biphenyl+COOH C13H10O2
B_d351592aa1 · SMILES O=C(O)c1ccccc1-c1ccccc1 · InChIKey ILYSAKHOYBPSPC-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 | 33.3 | 62.3 | +28.9 |
| 2 | 52.1 | 78.0 | +25.9 |
| 3 | 84.1 | 98.9 | +14.8 |
| 4 | 102.3 | 116.8 | +14.5 |
| 5 | 148.1 | 161.2 | +13.0 |
| 6 | 202.5 | 211.7 | +9.2 |
| 7 | 277.7 | 284.0 | +6.3 |
| 8 | 299.1 | 307.5 | +8.4 |
| 9 | 320.1 | 328.1 | +8.0 |
| 10 | 405.5 | 411.4 | +5.9 |
| 11 | 416.0 | 424.8 | +8.8 |
| 12 | 420.1 | 431.6 | +11.4 |
| 13 | 515.9 | 524.7 | +8.9 |
| 14 | 546.3 | 553.9 | +7.5 |
| 15 | 571.2 | 580.1 | +9.0 |
| 16 | 618.2 | 634.3 | +16.1 |
| 17 | 629.9 | 638.2 | +8.3 |
| 18 | 634.1 | 648.2 | +14.0 |
| 19 | 643.4 | 660.4 | +17.0 |
| 20 | 712.0 | 720.4 | +8.4 |
| 21 | 720.3 | 733.3 | +12.9 |
| 22 | 741.2 | 757.1 | +15.9 |
| 23 | 763.2 | 774.4 | +11.1 |
| 24 | 789.5 | 804.1 | +14.6 |
| 25 | 802.6 | 811.2 | +8.5 |
| 26 | 812.0 | 830.2 | +18.2 |
| 27 | 857.9 | 870.6 | +12.7 |
| 28 | 902.3 | 919.2 | +16.9 |
| 29 | 929.1 | 947.7 | +18.6 |
| 30 | 964.7 | 992.2 | +27.5 |
| 31 | 969.5 | 993.7 | +24.1 |
| 32 | 992.6 | 1017.6 | +25.0 |
| 33 | 997.9 | 1024.3 | +26.4 |
| 34 | 1017.8 | 1024.9 | +7.1 |
| 35 | 1026.3 | 1036.8 | +10.5 |
| 36 | 1065.2 | 1073.8 | +8.7 |
| 37 | 1074.8 | 1087.4 | +12.6 |
| 38 | 1098.7 | 1112.3 | +13.7 |
| 39 | 1112.1 | 1119.9 | +7.8 |
| 40 | 1164.7 | 1176.4 | +11.7 |
| 41 | 1193.0 | 1186.3 | -6.8 |
| 42 | 1199.8 | 1195.4 | -4.4 |
| 43 | 1211.0 | 1216.2 | +5.2 |
| 44 | 1215.9 | 1242.0 | +26.1 |
| 45 | 1289.9 | 1289.1 | -0.8 |
| 46 | 1306.9 | 1303.4 | -3.5 |
| 47 | 1338.7 | 1312.0 | -26.7 |
| 48 | 1346.1 | 1341.2 | -4.9 |
| 49 | 1366.5 | 1362.7 | -3.8 |
| 50 | 1381.2 | 1404.0 | +22.9 |
| 51 | 1479.8 | 1492.7 | +12.9 |
| 52 | 1496.3 | 1509.0 | +12.7 |
| 53 | 1527.0 | 1542.1 | +15.1 |
| 54 | 1549.5 | 1571.0 | +21.5 |
| 55 | 1622.2 | 1656.3 | +34.1 |
| 56 | 1638.7 | 1672.6 | +33.9 |
| 57 | 1654.6 | 1691.4 | +36.8 |
| 58 | 1662.8 | 1703.4 | +40.6 |
| 59 | 1826.9 | 1862.6 | +35.7 |
| 60 | 3179.5 | 3222.7 | +43.2 |
| 61 | 3185.9 | 3229.2 | +43.4 |
| 62 | 3188.2 | 3230.9 | +42.7 |
| 63 | 3194.9 | 3238.1 | +43.2 |
| 64 | 3201.4 | 3244.6 | +43.2 |
| 65 | 3202.3 | 3245.1 | +42.8 |
| 66 | 3209.8 | 3252.5 | +42.7 |
| 67 | 3211.7 | 3254.4 | +42.7 |
| 68 | 3234.9 | 3278.1 | +43.2 |
| 69 | 3693.4 | 3733.8 | +40.4 |
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, 2026-10-07 15:48:36 → 2026-10-07 17:30:50, 6134 s, peak 5.27 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest