biphenylene+OH C12H8O
A2_2ade2a9b93 · SMILES Oc1ccc2c(c1)-c1ccccc1-2 · InChIKey RJZVPMPYWPKKER-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 85.8 | 100.5 | +14.7 |
| 2 | 139.9 | 156.1 | +16.2 |
| 3 | 185.9 | 197.1 | +11.2 |
| 4 | 237.0 | 248.1 | +11.1 |
| 5 | 330.6 | 355.8 | +25.2 |
| 6 | 344.5 | 368.8 | +24.3 |
| 7 | 364.5 | 401.2 | +36.7 |
| 8 | 404.0 | 414.8 | +10.7 |
| 9 | 404.5 | 417.5 | +13.0 |
| 10 | 442.8 | 440.8 | -2.0 |
| 11 | 509.7 | 523.3 | +13.6 |
| 12 | 556.1 | 561.3 | +5.1 |
| 13 | 593.0 | 596.4 | +3.4 |
| 14 | 618.6 | 636.8 | +18.3 |
| 15 | 632.2 | 637.8 | +5.5 |
| 16 | 695.3 | 702.9 | +7.6 |
| 17 | 712.2 | 732.5 | +20.4 |
| 18 | 755.2 | 771.1 | +16.0 |
| 19 | 791.5 | 799.3 | +7.7 |
| 20 | 808.8 | 821.6 | +12.8 |
| 21 | 833.0 | 860.2 | +27.2 |
| 22 | 843.1 | 871.1 | +27.9 |
| 23 | 879.5 | 887.2 | +7.8 |
| 24 | 891.3 | 914.8 | +23.5 |
| 25 | 917.0 | 950.5 | +33.5 |
| 26 | 931.6 | 964.3 | +32.7 |
| 27 | 968.2 | 1002.3 | +34.1 |
| 28 | 997.5 | 1003.5 | +6.0 |
| 29 | 1013.1 | 1017.6 | +4.5 |
| 30 | 1056.7 | 1067.1 | +10.4 |
| 31 | 1074.2 | 1086.1 | +11.9 |
| 32 | 1123.8 | 1134.7 | +10.9 |
| 33 | 1137.7 | 1148.7 | +11.0 |
| 34 | 1155.6 | 1160.4 | +4.8 |
| 35 | 1193.4 | 1182.8 | -10.6 |
| 36 | 1205.1 | 1211.8 | +6.7 |
| 37 | 1263.0 | 1278.5 | +15.5 |
| 38 | 1307.6 | 1290.6 | -17.0 |
| 39 | 1317.2 | 1322.9 | +5.7 |
| 40 | 1349.8 | 1351.0 | +1.2 |
| 41 | 1453.1 | 1464.9 | +11.8 |
| 42 | 1478.0 | 1495.7 | +17.7 |
| 43 | 1492.7 | 1508.8 | +16.1 |
| 44 | 1497.9 | 1520.9 | +23.0 |
| 45 | 1532.8 | 1547.0 | +14.2 |
| 46 | 1642.2 | 1686.0 | +43.8 |
| 47 | 1652.1 | 1694.7 | +42.6 |
| 48 | 1661.5 | 1701.0 | +39.5 |
| 49 | 1727.3 | 1755.7 | +28.4 |
| 50 | 3174.9 | 3219.3 | +44.4 |
| 51 | 3182.5 | 3225.9 | +43.4 |
| 52 | 3194.9 | 3238.2 | +43.3 |
| 53 | 3200.9 | 3244.0 | +43.0 |
| 54 | 3204.5 | 3247.8 | +43.3 |
| 55 | 3210.7 | 3253.7 | +43.0 |
| 56 | 3219.3 | 3262.3 | +43.0 |
| 57 | 3754.1 | 3793.2 | +39.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-12, 2026-09-21 17:15:03 → 2026-09-21 17:57:29, 2545 s, peak 3.98 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest