dibenzothiophene+NO2 C12H7NO2S
A2_5860972cdb · SMILES O=[N+]([O-])c1cccc2c1sc1ccccc12 · InChIKey UXUXFILOIWQNPG-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 60.7 | 88.4 | +27.7 |
| 2 | 90.9 | 123.8 | +32.9 |
| 3 | 117.8 | 140.4 | +22.6 |
| 4 | 151.6 | 165.2 | +13.6 |
| 5 | 189.4 | 203.8 | +14.3 |
| 6 | 240.9 | 253.8 | +12.9 |
| 7 | 253.4 | 261.7 | +8.3 |
| 8 | 283.8 | 293.8 | +9.9 |
| 9 | 362.0 | 372.8 | +10.8 |
| 10 | 386.2 | 391.5 | +5.3 |
| 11 | 428.0 | 436.3 | +8.3 |
| 12 | 436.8 | 445.3 | +8.5 |
| 13 | 484.9 | 498.3 | +13.4 |
| 14 | 503.8 | 511.1 | +7.3 |
| 15 | 511.0 | 526.4 | +15.3 |
| 16 | 524.9 | 532.0 | +7.1 |
| 17 | 577.0 | 589.9 | +12.9 |
| 18 | 597.2 | 602.6 | +5.5 |
| 19 | 650.2 | 656.9 | +6.6 |
| 20 | 708.1 | 724.1 | +16.0 |
| 21 | 713.9 | 727.9 | +14.0 |
| 22 | 738.2 | 753.9 | +15.7 |
| 23 | 750.5 | 760.5 | +10.0 |
| 24 | 751.6 | 769.8 | +18.2 |
| 25 | 774.9 | 789.4 | +14.5 |
| 26 | 791.8 | 803.7 | +11.9 |
| 27 | 824.9 | 841.4 | +16.5 |
| 28 | 871.6 | 891.6 | +20.0 |
| 29 | 905.6 | 921.4 | +15.7 |
| 30 | 941.1 | 964.5 | +23.4 |
| 31 | 942.3 | 972.3 | +30.0 |
| 32 | 982.3 | 1013.1 | +30.8 |
| 33 | 985.4 | 1015.8 | +30.5 |
| 34 | 1053.9 | 1065.1 | +11.2 |
| 35 | 1060.1 | 1072.4 | +12.3 |
| 36 | 1078.6 | 1091.3 | +12.6 |
| 37 | 1106.4 | 1120.4 | +14.0 |
| 38 | 1134.9 | 1145.5 | +10.7 |
| 39 | 1164.3 | 1173.0 | +8.8 |
| 40 | 1193.3 | 1192.7 | -0.6 |
| 41 | 1197.1 | 1195.5 | -1.6 |
| 42 | 1222.3 | 1230.2 | +7.8 |
| 43 | 1282.8 | 1285.0 | +2.2 |
| 44 | 1347.3 | 1321.7 | -25.6 |
| 45 | 1361.0 | 1340.8 | -20.1 |
| 46 | 1369.0 | 1366.0 | -3.0 |
| 47 | 1389.8 | 1433.6 | +43.7 |
| 48 | 1450.4 | 1459.1 | +8.7 |
| 49 | 1489.7 | 1500.7 | +11.0 |
| 50 | 1500.4 | 1515.8 | +15.4 |
| 51 | 1517.8 | 1541.9 | +24.1 |
| 52 | 1604.5 | 1636.1 | +31.6 |
| 53 | 1619.0 | 1648.2 | +29.2 |
| 54 | 1622.5 | 1656.8 | +34.3 |
| 55 | 1650.4 | 1687.8 | +37.4 |
| 56 | 1663.1 | 1705.8 | +42.6 |
| 57 | 3187.4 | 3230.4 | +43.0 |
| 58 | 3194.7 | 3237.4 | +42.7 |
| 59 | 3200.0 | 3242.0 | +42.0 |
| 60 | 3205.7 | 3248.3 | +42.6 |
| 61 | 3216.0 | 3258.3 | +42.3 |
| 62 | 3217.3 | 3259.4 | +42.1 |
| 63 | 3253.2 | 3295.7 | +42.5 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-15 19:34:42 → 2026-10-16 01:49:04, 22460 s, peak 5.04 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest