anthracene+NO2+ C14H9NO2
P3c_20e59f3897 · SMILES O=[N+]([O-])c1c2ccccc2cc2ccccc12 · InChIKey LSIKFJXEYJIZNB-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 | 59.5 | 85.6 | +26.1 |
| 2 | 69.7 | 122.5 | +52.8 |
| 3 | 103.3 | 127.0 | +23.7 |
| 4 | 116.2 | 132.2 | +16.0 |
| 5 | 176.7 | 187.8 | +11.2 |
| 6 | 221.2 | 226.9 | +5.7 |
| 7 | 223.6 | 229.8 | +6.2 |
| 8 | 259.5 | 276.1 | +16.6 |
| 9 | 351.4 | 360.2 | +8.9 |
| 10 | 355.5 | 362.1 | +6.6 |
| 11 | 399.9 | 398.8 | -1.1 |
| 12 | 407.5 | 410.4 | +3.0 |
| 13 | 418.6 | 425.2 | +6.6 |
| 14 | 456.8 | 461.6 | +4.7 |
| 15 | 481.0 | 491.1 | +10.1 |
| 16 | 514.9 | 518.5 | +3.6 |
| 17 | 539.5 | 547.0 | +7.4 |
| 18 | 602.2 | 606.5 | +4.3 |
| 19 | 649.3 | 650.8 | +1.5 |
| 20 | 654.0 | 664.5 | +10.5 |
| 21 | 679.9 | 684.4 | +4.5 |
| 22 | 726.3 | 737.1 | +10.8 |
| 23 | 728.7 | 745.5 | +16.8 |
| 24 | 760.0 | 765.0 | +5.0 |
| 25 | 775.4 | 784.1 | +8.8 |
| 26 | 780.9 | 794.3 | +13.4 |
| 27 | 794.5 | 805.1 | +10.6 |
| 28 | 873.5 | 881.5 | +8.0 |
| 29 | 888.2 | 897.2 | +9.1 |
| 30 | 891.1 | 900.8 | +9.8 |
| 31 | 901.7 | 913.6 | +11.9 |
| 32 | 945.7 | 960.7 | +14.9 |
| 33 | 954.7 | 961.3 | +6.6 |
| 34 | 990.0 | 1012.9 | +22.8 |
| 35 | 995.0 | 1017.3 | +22.2 |
| 36 | 1007.9 | 1027.7 | +19.9 |
| 37 | 1026.3 | 1053.6 | +27.3 |
| 38 | 1027.8 | 1054.6 | +26.7 |
| 39 | 1067.5 | 1076.9 | +9.4 |
| 40 | 1072.3 | 1081.2 | +8.9 |
| 41 | 1131.5 | 1139.2 | +7.8 |
| 42 | 1177.9 | 1181.8 | +3.9 |
| 43 | 1204.7 | 1192.4 | -12.3 |
| 44 | 1218.7 | 1215.0 | -3.7 |
| 45 | 1227.4 | 1217.4 | -10.0 |
| 46 | 1288.4 | 1288.2 | -0.3 |
| 47 | 1297.2 | 1307.3 | +10.1 |
| 48 | 1325.2 | 1328.8 | +3.5 |
| 49 | 1329.2 | 1343.9 | +14.7 |
| 50 | 1393.0 | 1356.3 | -36.7 |
| 51 | 1409.3 | 1398.3 | -11.0 |
| 52 | 1419.5 | 1420.9 | +1.3 |
| 53 | 1423.9 | 1446.7 | +22.8 |
| 54 | 1447.0 | 1456.0 | +9.0 |
| 55 | 1481.7 | 1483.6 | +1.9 |
| 56 | 1494.7 | 1505.2 | +10.5 |
| 57 | 1547.7 | 1526.4 | -21.3 |
| 58 | 1551.1 | 1563.3 | +12.3 |
| 59 | 1582.8 | 1600.1 | +17.3 |
| 60 | 1587.8 | 1612.8 | +25.0 |
| 61 | 1609.0 | 1643.3 | +34.3 |
| 62 | 1627.1 | 1652.7 | +25.6 |
| 63 | 1651.9 | 1683.7 | +31.8 |
| 64 | 3205.0 | 3247.3 | +42.3 |
| 65 | 3212.7 | 3252.8 | +40.1 |
| 66 | 3212.8 | 3253.0 | +40.2 |
| 67 | 3224.3 | 3263.8 | +39.5 |
| 68 | 3224.5 | 3264.1 | +39.6 |
| 69 | 3234.7 | 3274.4 | +39.7 |
| 70 | 3235.2 | 3275.4 | +40.3 |
| 71 | 3246.1 | 3286.6 | +40.5 |
| 72 | 3247.3 | 3286.9 | +39.7 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-11 04:20:42 → 2026-10-11 08:23:42, 14579 s, peak 6.18 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest