dibenzofuran+Cl C12H7ClO
A2_bd922cdb03 · SMILES Clc1cccc2oc3ccccc3c12 · InChIKey WRSMJZYBNIAAEE-UHFFFAOYSA-N
Cheap level done
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 | 92.5 | 107.6 | +15.1 |
| 2 | 116.4 | 125.6 | +9.2 |
| 3 | 152.9 | 157.7 | +4.8 |
| 4 | 209.5 | 223.1 | +13.6 |
| 5 | 298.9 | 303.6 | +4.7 |
| 6 | 305.4 | 316.2 | +10.8 |
| 7 | 320.1 | 331.6 | +11.5 |
| 8 | 382.1 | 385.7 | +3.7 |
| 9 | 443.8 | 448.6 | +4.9 |
| 10 | 466.0 | 470.9 | +4.9 |
| 11 | 524.3 | 537.3 | +13.0 |
| 12 | 558.4 | 562.0 | +3.6 |
| 13 | 567.3 | 572.6 | +5.3 |
| 14 | 578.8 | 593.6 | +14.8 |
| 15 | 588.6 | 608.7 | +20.1 |
| 16 | 661.0 | 665.4 | +4.4 |
| 17 | 673.3 | 680.8 | +7.5 |
| 18 | 727.1 | 745.4 | +18.2 |
| 19 | 761.1 | 779.6 | +18.5 |
| 20 | 769.0 | 782.7 | +13.7 |
| 21 | 785.4 | 794.4 | +9.0 |
| 22 | 788.0 | 807.7 | +19.6 |
| 23 | 866.4 | 873.3 | +6.9 |
| 24 | 871.4 | 887.7 | +16.3 |
| 25 | 887.2 | 914.3 | +27.0 |
| 26 | 939.5 | 953.5 | +14.0 |
| 27 | 940.9 | 968.2 | +27.3 |
| 28 | 959.2 | 993.1 | +33.9 |
| 29 | 979.2 | 1011.4 | +32.2 |
| 30 | 1022.6 | 1031.7 | +9.0 |
| 31 | 1049.1 | 1054.8 | +5.7 |
| 32 | 1090.2 | 1096.5 | +6.3 |
| 33 | 1135.4 | 1141.7 | +6.3 |
| 34 | 1169.2 | 1171.8 | +2.6 |
| 35 | 1185.4 | 1185.5 | +0.1 |
| 36 | 1204.7 | 1209.5 | +4.8 |
| 37 | 1234.6 | 1242.8 | +8.2 |
| 38 | 1281.8 | 1285.3 | +3.5 |
| 39 | 1285.1 | 1298.7 | +13.6 |
| 40 | 1332.2 | 1330.3 | -1.9 |
| 41 | 1374.5 | 1343.2 | -31.3 |
| 42 | 1399.9 | 1376.4 | -23.5 |
| 43 | 1462.9 | 1478.7 | +15.8 |
| 44 | 1492.8 | 1504.9 | +12.2 |
| 45 | 1514.9 | 1530.8 | +15.8 |
| 46 | 1533.7 | 1555.3 | +21.6 |
| 47 | 1624.6 | 1660.8 | +36.2 |
| 48 | 1643.1 | 1675.8 | +32.7 |
| 49 | 1651.6 | 1687.2 | +35.6 |
| 50 | 1681.8 | 1726.9 | +45.1 |
| 51 | 3193.1 | 3235.7 | +42.7 |
| 52 | 3203.7 | 3246.2 | +42.5 |
| 53 | 3207.7 | 3250.2 | +42.4 |
| 54 | 3225.0 | 3267.1 | +42.1 |
| 55 | 3225.9 | 3268.3 | +42.4 |
| 56 | 3230.7 | 3272.8 | +42.0 |
| 57 | 3233.5 | 3275.3 | +41.8 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-11 00:00:36 → 2026-10-11 01:11:50, 4273 s, peak 4.14 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest