biphenyl+CHO C13H10O
B_5526e6db5d · SMILES O=Cc1ccc(-c2ccccc2)cc1 · InChIKey ISDBWOPVZKNQDW-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | 56.3 | 67.5 | +11.1 |
| 2 | 71.2 | 95.2 | +24.0 |
| 3 | 99.3 | 111.3 | +12.0 |
| 4 | 140.3 | 160.6 | +20.3 |
| 5 | 200.9 | 210.6 | +9.7 |
| 6 | 227.2 | 234.0 | +6.8 |
| 7 | 278.2 | 282.0 | +3.8 |
| 8 | 325.4 | 332.0 | +6.6 |
| 9 | 395.6 | 402.0 | +6.3 |
| 10 | 417.5 | 427.9 | +10.4 |
| 11 | 427.9 | 440.4 | +12.5 |
| 12 | 489.4 | 495.1 | +5.7 |
| 13 | 512.0 | 519.6 | +7.6 |
| 14 | 561.9 | 571.8 | +9.9 |
| 15 | 631.4 | 635.0 | +3.5 |
| 16 | 645.1 | 649.8 | +4.7 |
| 17 | 658.0 | 663.1 | +5.1 |
| 18 | 713.4 | 723.2 | +9.9 |
| 19 | 735.9 | 750.3 | +14.4 |
| 20 | 743.4 | 753.5 | +10.1 |
| 21 | 778.8 | 793.4 | +14.6 |
| 22 | 851.4 | 863.6 | +12.2 |
| 23 | 852.4 | 869.4 | +17.0 |
| 24 | 861.6 | 877.0 | +15.4 |
| 25 | 867.8 | 886.5 | +18.7 |
| 26 | 933.6 | 953.8 | +20.2 |
| 27 | 969.9 | 996.9 | +27.0 |
| 28 | 972.2 | 1000.9 | +28.7 |
| 29 | 991.7 | 1019.8 | +28.1 |
| 30 | 998.5 | 1024.3 | +25.8 |
| 31 | 1017.3 | 1025.3 | +8.0 |
| 32 | 1024.5 | 1032.8 | +8.4 |
| 33 | 1033.5 | 1050.9 | +17.4 |
| 34 | 1042.5 | 1051.5 | +9.0 |
| 35 | 1069.6 | 1077.8 | +8.3 |
| 36 | 1115.2 | 1122.6 | +7.4 |
| 37 | 1143.4 | 1147.3 | +4.0 |
| 38 | 1194.6 | 1187.1 | -7.5 |
| 39 | 1202.0 | 1206.8 | +4.7 |
| 40 | 1218.1 | 1219.0 | +0.9 |
| 41 | 1246.1 | 1260.6 | +14.5 |
| 42 | 1312.3 | 1290.7 | -21.6 |
| 43 | 1317.6 | 1315.5 | -2.1 |
| 44 | 1344.7 | 1336.8 | -7.9 |
| 45 | 1354.0 | 1344.5 | -9.5 |
| 46 | 1372.5 | 1366.0 | -6.5 |
| 47 | 1435.8 | 1442.0 | +6.2 |
| 48 | 1458.4 | 1469.2 | +10.8 |
| 49 | 1497.0 | 1509.5 | +12.4 |
| 50 | 1538.0 | 1548.7 | +10.6 |
| 51 | 1561.4 | 1584.3 | +22.9 |
| 52 | 1612.8 | 1644.3 | +31.5 |
| 53 | 1639.0 | 1672.3 | +33.3 |
| 54 | 1660.0 | 1699.9 | +39.9 |
| 55 | 1664.8 | 1706.8 | +42.0 |
| 56 | 1796.3 | 1830.1 | +33.8 |
| 57 | 2905.4 | 2956.1 | +50.7 |
| 58 | 3178.0 | 3221.3 | +43.3 |
| 59 | 3183.1 | 3225.9 | +42.8 |
| 60 | 3189.2 | 3232.5 | +43.3 |
| 61 | 3197.5 | 3241.3 | +43.9 |
| 62 | 3200.4 | 3243.8 | +43.4 |
| 63 | 3204.7 | 3248.1 | +43.4 |
| 64 | 3207.7 | 3251.0 | +43.3 |
| 65 | 3213.2 | 3255.7 | +42.5 |
| 66 | 3219.5 | 3262.6 | +43.1 |
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 06:22:12 → 2026-10-06 07:41:14, 4741 s, peak 4.52 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest