dibenz[a,h]anthracene C22H14
P3_86e3432c8b · SMILES c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12 · InChIKey LHRCREOYAASXPZ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
102 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 | 35.1 | 41.1 | +6.0 |
| 2 | 58.8 | 84.8 | +26.0 |
| 3 | 106.8 | 123.2 | +16.3 |
| 4 | 130.2 | 138.2 | +8.0 |
| 5 | 133.5 | 144.7 | +11.2 |
| 6 | 186.9 | 192.1 | +5.2 |
| 7 | 216.7 | 221.4 | +4.8 |
| 8 | 219.4 | 226.2 | +6.8 |
| 9 | 282.4 | 288.1 | +5.7 |
| 10 | 323.9 | 339.7 | +15.8 |
| 11 | 333.2 | 341.7 | +8.5 |
| 12 | 394.4 | 407.7 | +13.4 |
| 13 | 404.4 | 409.9 | +5.5 |
| 14 | 435.6 | 446.2 | +10.5 |
| 15 | 441.3 | 450.4 | +9.1 |
| 16 | 460.4 | 465.5 | +5.2 |
| 17 | 490.0 | 494.3 | +4.4 |
| 18 | 507.6 | 514.4 | +6.7 |
| 19 | 525.6 | 531.3 | +5.7 |
| 20 | 529.8 | 533.2 | +3.4 |
| 21 | 544.1 | 555.4 | +11.3 |
| 22 | 555.2 | 565.2 | +10.0 |
| 23 | 562.4 | 566.3 | +3.8 |
| 24 | 580.9 | 593.8 | +12.9 |
| 25 | 638.9 | 642.0 | +3.2 |
| 26 | 663.5 | 667.9 | +4.4 |
| 27 | 679.3 | 691.2 | +11.8 |
| 28 | 723.3 | 736.9 | +13.6 |
| 29 | 737.3 | 744.1 | +6.9 |
| 30 | 753.9 | 759.8 | +5.9 |
| 31 | 758.5 | 769.4 | +10.9 |
| 32 | 760.3 | 769.6 | +9.4 |
| 33 | 769.0 | 773.9 | +4.9 |
| 34 | 783.0 | 789.9 | +6.9 |
| 35 | 795.6 | 808.8 | +13.2 |
| 36 | 797.2 | 813.1 | +15.9 |
| 37 | 821.9 | 835.7 | +13.8 |
| 38 | 827.4 | 839.6 | +12.2 |
| 39 | 880.1 | 900.8 | +20.7 |
| 40 | 881.0 | 901.9 | +20.9 |
| 41 | 884.8 | 904.1 | +19.3 |
| 42 | 892.5 | 904.7 | +12.1 |
| 43 | 895.2 | 909.2 | +14.0 |
| 44 | 900.4 | 920.2 | +19.8 |
| 45 | 943.2 | 958.9 | +15.7 |
| 46 | 945.5 | 976.9 | +31.5 |
| 47 | 948.6 | 978.5 | +29.9 |
| 48 | 971.3 | 1004.1 | +32.8 |
| 49 | 973.8 | 1005.7 | +32.0 |
| 50 | 984.6 | 1015.7 | +31.1 |
| 51 | 985.3 | 1016.2 | +31.0 |
| 52 | 1045.8 | 1051.8 | +6.1 |
| 53 | 1072.1 | 1083.3 | +11.2 |
| 54 | 1073.5 | 1083.9 | +10.4 |
| 55 | 1134.0 | 1143.9 | +9.9 |
| 56 | 1140.4 | 1144.0 | +3.6 |
| 57 | 1184.3 | 1161.9 | -22.4 |
| 58 | 1184.9 | 1188.4 | +3.5 |
| 59 | 1197.6 | 1197.3 | -0.3 |
| 60 | 1197.9 | 1199.1 | +1.2 |
| 61 | 1221.6 | 1211.2 | -10.4 |
| 62 | 1236.8 | 1247.0 | +10.2 |
| 63 | 1246.9 | 1253.8 | +6.9 |
| 64 | 1254.8 | 1256.5 | +1.7 |
| 65 | 1259.8 | 1270.3 | +10.5 |
| 66 | 1298.6 | 1310.5 | +11.8 |
| 67 | 1321.6 | 1320.7 | -0.9 |
| 68 | 1329.7 | 1333.5 | +3.9 |
| 69 | 1333.1 | 1339.2 | +6.1 |
| 70 | 1369.7 | 1358.1 | -11.5 |
| 71 | 1383.6 | 1372.5 | -11.1 |
| 72 | 1390.2 | 1381.4 | -8.8 |
| 73 | 1418.3 | 1429.4 | +11.1 |
| 74 | 1458.9 | 1472.7 | +13.8 |
| 75 | 1475.9 | 1487.4 | +11.5 |
| 76 | 1477.9 | 1500.8 | +23.0 |
| 77 | 1484.3 | 1502.5 | +18.2 |
| 78 | 1503.0 | 1514.7 | +11.7 |
| 79 | 1514.9 | 1536.4 | +21.5 |
| 80 | 1551.9 | 1575.6 | +23.7 |
| 81 | 1559.0 | 1588.0 | +29.0 |
| 82 | 1606.0 | 1635.8 | +29.8 |
| 83 | 1613.8 | 1646.8 | +33.0 |
| 84 | 1652.9 | 1682.4 | +29.5 |
| 85 | 1665.7 | 1698.4 | +32.8 |
| 86 | 1672.0 | 1713.1 | +41.2 |
| 87 | 1675.5 | 1719.3 | +43.9 |
| 88 | 1677.9 | 1724.7 | +46.8 |
| 89 | 3174.7 | 3219.0 | +44.3 |
| 90 | 3175.0 | 3219.3 | +44.4 |
| 91 | 3178.0 | 3221.5 | +43.5 |
| 92 | 3178.4 | 3221.7 | +43.4 |
| 93 | 3187.8 | 3231.8 | +44.0 |
| 94 | 3188.1 | 3231.9 | +43.8 |
| 95 | 3192.6 | 3236.6 | +44.0 |
| 96 | 3193.9 | 3238.1 | +44.2 |
| 97 | 3195.6 | 3240.5 | +44.9 |
| 98 | 3197.3 | 3241.5 | +44.2 |
| 99 | 3205.5 | 3248.9 | +43.4 |
| 100 | 3206.5 | 3249.6 | +43.1 |
| 101 | 3215.7 | 3262.1 | +46.4 |
| 102 | 3217.5 | 3263.6 | +46.1 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
- Run: ubuntu-32gb-hel1-2, 2026-10-13 06:55:28 → 2026-10-13 12:36:11, 20443 s, peak 10.41 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest