biphenyl+OCH3 C13H12O
B_9d342d5ce6 · SMILES COc1cccc(-c2ccccc2)c1 · InChIKey KQMIWCAOEFUBQK-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | 52.1 | 64.5 | +12.4 |
| 2 | 86.0 | 100.2 | +14.3 |
| 3 | 96.6 | 111.8 | +15.2 |
| 4 | 106.7 | 117.5 | +10.8 |
| 5 | 213.4 | 225.0 | +11.5 |
| 6 | 220.2 | 228.4 | +8.2 |
| 7 | 274.8 | 284.1 | +9.2 |
| 8 | 289.2 | 297.2 | +8.0 |
| 9 | 311.6 | 316.1 | +4.5 |
| 10 | 384.1 | 391.8 | +7.6 |
| 11 | 420.0 | 427.6 | +7.6 |
| 12 | 455.3 | 460.6 | +5.3 |
| 13 | 471.4 | 479.7 | +8.3 |
| 14 | 518.6 | 527.0 | +8.4 |
| 15 | 572.0 | 577.9 | +5.9 |
| 16 | 625.7 | 632.0 | +6.3 |
| 17 | 628.0 | 635.3 | +7.4 |
| 18 | 639.1 | 648.8 | +9.7 |
| 19 | 709.9 | 723.9 | +13.9 |
| 20 | 715.0 | 726.1 | +11.1 |
| 21 | 726.2 | 732.2 | +6.0 |
| 22 | 775.3 | 789.3 | +14.0 |
| 23 | 805.2 | 824.0 | +18.8 |
| 24 | 861.5 | 872.5 | +11.0 |
| 25 | 874.2 | 890.7 | +16.5 |
| 26 | 885.4 | 896.0 | +10.6 |
| 27 | 897.1 | 926.4 | +29.3 |
| 28 | 933.0 | 954.8 | +21.8 |
| 29 | 969.8 | 995.9 | +26.1 |
| 30 | 971.8 | 1001.8 | +30.0 |
| 31 | 995.0 | 1019.1 | +24.0 |
| 32 | 1011.8 | 1021.1 | +9.3 |
| 33 | 1018.4 | 1025.5 | +7.0 |
| 34 | 1050.6 | 1061.5 | +10.9 |
| 35 | 1074.1 | 1085.4 | +11.3 |
| 36 | 1088.5 | 1104.8 | +16.4 |
| 37 | 1113.1 | 1120.7 | +7.6 |
| 38 | 1119.9 | 1129.9 | +10.0 |
| 39 | 1185.1 | 1185.7 | +0.6 |
| 40 | 1192.9 | 1187.0 | -5.9 |
| 41 | 1197.2 | 1196.9 | -0.3 |
| 42 | 1216.3 | 1215.5 | -0.8 |
| 43 | 1219.1 | 1223.5 | +4.4 |
| 44 | 1263.4 | 1278.7 | +15.4 |
| 45 | 1314.9 | 1289.5 | -25.5 |
| 46 | 1329.7 | 1309.7 | -20.0 |
| 47 | 1346.4 | 1354.1 | +7.7 |
| 48 | 1363.3 | 1359.7 | -3.5 |
| 49 | 1378.3 | 1373.1 | -5.2 |
| 50 | 1462.9 | 1477.0 | +14.1 |
| 51 | 1496.3 | 1504.1 | +7.7 |
| 52 | 1507.9 | 1518.9 | +11.0 |
| 53 | 1520.8 | 1528.7 | +7.9 |
| 54 | 1531.9 | 1539.9 | +8.0 |
| 55 | 1539.9 | 1549.9 | +10.1 |
| 56 | 1554.1 | 1573.1 | +19.0 |
| 57 | 1631.9 | 1663.7 | +31.9 |
| 58 | 1647.5 | 1682.3 | +34.8 |
| 59 | 1657.4 | 1693.0 | +35.6 |
| 60 | 1662.2 | 1702.5 | +40.3 |
| 61 | 3024.2 | 3060.3 | +36.0 |
| 62 | 3082.5 | 3130.7 | +48.2 |
| 63 | 3155.7 | 3198.9 | +43.2 |
| 64 | 3179.2 | 3222.6 | +43.3 |
| 65 | 3185.8 | 3229.4 | +43.7 |
| 66 | 3188.2 | 3231.4 | +43.2 |
| 67 | 3196.3 | 3240.1 | +43.8 |
| 68 | 3201.8 | 3245.6 | +43.8 |
| 69 | 3208.1 | 3251.6 | +43.5 |
| 70 | 3210.9 | 3253.8 | +42.9 |
| 71 | 3218.5 | 3261.7 | +43.2 |
| 72 | 3227.9 | 3273.8 | +45.8 |
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 05:08:43 → 2026-10-07 06:43:57, 5714 s, peak 4.93 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest