biphenyl+OCH3 C13H12O
B_c63c804e73 · SMILES COc1ccccc1-c1ccccc1 · InChIKey NLWCWEGVNJVLAX-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 | 53.1 | 76.9 | +23.8 |
| 2 | 83.2 | 101.0 | +17.8 |
| 3 | 92.9 | 106.6 | +13.7 |
| 4 | 106.8 | 121.5 | +14.7 |
| 5 | 199.8 | 205.9 | +6.1 |
| 6 | 229.0 | 234.9 | +5.9 |
| 7 | 271.5 | 265.4 | -6.1 |
| 8 | 301.0 | 305.7 | +4.7 |
| 9 | 318.2 | 324.3 | +6.1 |
| 10 | 351.2 | 358.2 | +7.0 |
| 11 | 418.3 | 430.4 | +12.1 |
| 12 | 452.1 | 462.1 | +10.0 |
| 13 | 510.9 | 523.1 | +12.3 |
| 14 | 552.6 | 561.1 | +8.5 |
| 15 | 575.9 | 587.5 | +11.6 |
| 16 | 581.8 | 589.0 | +7.1 |
| 17 | 626.6 | 631.1 | +4.5 |
| 18 | 636.5 | 640.2 | +3.7 |
| 19 | 712.9 | 724.7 | +11.8 |
| 20 | 737.7 | 746.0 | +8.3 |
| 21 | 740.2 | 759.5 | +19.3 |
| 22 | 766.5 | 782.5 | +16.0 |
| 23 | 785.8 | 804.3 | +18.5 |
| 24 | 817.6 | 824.9 | +7.3 |
| 25 | 858.6 | 877.6 | +19.0 |
| 26 | 861.9 | 887.6 | +25.7 |
| 27 | 927.1 | 950.5 | +23.4 |
| 28 | 942.2 | 974.8 | +32.6 |
| 29 | 967.2 | 999.5 | +32.3 |
| 30 | 971.9 | 1004.2 | +32.2 |
| 31 | 991.6 | 1020.5 | +28.9 |
| 32 | 1018.3 | 1025.1 | +6.8 |
| 33 | 1025.5 | 1035.2 | +9.7 |
| 34 | 1066.1 | 1077.5 | +11.4 |
| 35 | 1068.4 | 1085.3 | +16.9 |
| 36 | 1093.1 | 1107.9 | +14.8 |
| 37 | 1112.1 | 1121.2 | +9.1 |
| 38 | 1155.9 | 1164.8 | +8.9 |
| 39 | 1184.6 | 1185.8 | +1.2 |
| 40 | 1192.6 | 1186.2 | -6.4 |
| 41 | 1198.3 | 1194.3 | -4.0 |
| 42 | 1217.1 | 1219.4 | +2.3 |
| 43 | 1218.4 | 1222.1 | +3.7 |
| 44 | 1278.1 | 1288.2 | +10.1 |
| 45 | 1300.3 | 1292.3 | -8.0 |
| 46 | 1312.2 | 1316.2 | +4.0 |
| 47 | 1343.0 | 1327.3 | -15.7 |
| 48 | 1351.2 | 1344.1 | -7.0 |
| 49 | 1369.4 | 1367.6 | -1.8 |
| 50 | 1477.5 | 1487.2 | +9.7 |
| 51 | 1496.5 | 1503.8 | +7.3 |
| 52 | 1509.4 | 1520.4 | +11.0 |
| 53 | 1521.7 | 1525.3 | +3.6 |
| 54 | 1530.7 | 1539.0 | +8.2 |
| 55 | 1539.7 | 1550.1 | +10.4 |
| 56 | 1555.0 | 1576.8 | +21.8 |
| 57 | 1629.7 | 1661.8 | +32.1 |
| 58 | 1641.6 | 1675.8 | +34.2 |
| 59 | 1656.3 | 1692.9 | +36.7 |
| 60 | 1662.8 | 1703.4 | +40.6 |
| 61 | 3024.6 | 3060.9 | +36.3 |
| 62 | 3083.7 | 3132.1 | +48.4 |
| 63 | 3156.2 | 3199.4 | +43.3 |
| 64 | 3177.5 | 3220.8 | +43.3 |
| 65 | 3184.8 | 3228.4 | +43.6 |
| 66 | 3186.1 | 3229.3 | +43.3 |
| 67 | 3194.1 | 3238.2 | +44.1 |
| 68 | 3197.2 | 3240.6 | +43.4 |
| 69 | 3206.1 | 3249.3 | +43.2 |
| 70 | 3210.1 | 3253.2 | +43.2 |
| 71 | 3225.3 | 3269.5 | +44.2 |
| 72 | 3227.6 | 3272.4 | +44.8 |
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 11:30:22 → 2026-10-07 13:09:31, 5949 s, peak 5.02 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest