dibenz[a,h]anthracene+CN C23H13N
P3_09eab67f7b · SMILES N#Cc1cc2ccccc2c2cc3ccc4ccccc4c3cc12 · InChIKey MKFYEQYHXQDFBC-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
105 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 | 32.2 | 39.3 | +7.0 |
| 2 | 56.7 | 83.7 | +27.0 |
| 3 | 75.4 | 96.3 | +20.8 |
| 4 | 100.0 | 110.7 | +10.7 |
| 5 | 116.4 | 130.6 | +14.3 |
| 6 | 141.9 | 153.8 | +12.0 |
| 7 | 148.4 | 164.1 | +15.7 |
| 8 | 192.7 | 203.9 | +11.2 |
| 9 | 212.3 | 216.4 | +4.1 |
| 10 | 236.5 | 245.3 | +8.8 |
| 11 | 287.6 | 297.3 | +9.7 |
| 12 | 326.1 | 335.7 | +9.6 |
| 13 | 328.4 | 339.4 | +11.0 |
| 14 | 386.8 | 392.6 | +5.8 |
| 15 | 388.3 | 404.0 | +15.7 |
| 16 | 409.0 | 417.1 | +8.1 |
| 17 | 428.7 | 443.2 | +14.5 |
| 18 | 436.1 | 444.7 | +8.6 |
| 19 | 440.8 | 452.5 | +11.6 |
| 20 | 493.4 | 497.5 | +4.1 |
| 21 | 507.2 | 512.8 | +5.6 |
| 22 | 508.1 | 518.3 | +10.1 |
| 23 | 536.5 | 547.2 | +10.8 |
| 24 | 551.5 | 560.1 | +8.6 |
| 25 | 555.3 | 561.4 | +6.1 |
| 26 | 561.2 | 573.6 | +12.4 |
| 27 | 618.6 | 628.5 | +9.8 |
| 28 | 624.0 | 635.9 | +11.9 |
| 29 | 640.6 | 645.6 | +5.0 |
| 30 | 641.6 | 647.8 | +6.2 |
| 31 | 670.9 | 677.1 | +6.3 |
| 32 | 697.9 | 710.8 | +12.9 |
| 33 | 739.3 | 744.8 | +5.5 |
| 34 | 740.0 | 754.3 | +14.2 |
| 35 | 755.8 | 761.7 | +5.9 |
| 36 | 759.2 | 770.2 | +10.9 |
| 37 | 765.2 | 776.8 | +11.6 |
| 38 | 778.6 | 784.6 | +6.0 |
| 39 | 794.7 | 809.1 | +14.4 |
| 40 | 800.9 | 817.9 | +17.0 |
| 41 | 825.4 | 837.4 | +12.0 |
| 42 | 872.6 | 890.3 | +17.6 |
| 43 | 880.8 | 898.7 | +17.9 |
| 44 | 882.5 | 903.9 | +21.4 |
| 45 | 889.3 | 905.3 | +16.0 |
| 46 | 895.6 | 913.2 | +17.6 |
| 47 | 907.4 | 928.0 | +20.6 |
| 48 | 919.9 | 947.4 | +27.5 |
| 49 | 937.1 | 950.8 | +13.6 |
| 50 | 949.0 | 982.4 | +33.4 |
| 51 | 953.3 | 987.8 | +34.5 |
| 52 | 975.2 | 1006.4 | +31.2 |
| 53 | 988.8 | 1018.8 | +30.1 |
| 54 | 989.2 | 1019.3 | +30.2 |
| 55 | 1038.8 | 1047.4 | +8.6 |
| 56 | 1068.8 | 1081.5 | +12.7 |
| 57 | 1071.7 | 1083.8 | +12.1 |
| 58 | 1074.6 | 1085.4 | +10.8 |
| 59 | 1137.5 | 1145.5 | +8.0 |
| 60 | 1147.4 | 1149.8 | +2.5 |
| 61 | 1185.7 | 1174.5 | -11.2 |
| 62 | 1198.8 | 1193.3 | -5.5 |
| 63 | 1199.8 | 1199.4 | -0.4 |
| 64 | 1220.5 | 1214.5 | -6.0 |
| 65 | 1233.6 | 1234.6 | +1.0 |
| 66 | 1248.6 | 1256.3 | +7.7 |
| 67 | 1256.9 | 1262.9 | +6.0 |
| 68 | 1267.6 | 1271.9 | +4.3 |
| 69 | 1304.8 | 1317.7 | +12.8 |
| 70 | 1325.1 | 1326.2 | +1.1 |
| 71 | 1329.6 | 1333.1 | +3.5 |
| 72 | 1341.6 | 1353.7 | +12.1 |
| 73 | 1364.3 | 1360.5 | -3.8 |
| 74 | 1385.1 | 1370.5 | -14.6 |
| 75 | 1392.8 | 1384.3 | -8.4 |
| 76 | 1403.9 | 1415.8 | +11.9 |
| 77 | 1444.6 | 1463.9 | +19.3 |
| 78 | 1473.1 | 1487.0 | +13.9 |
| 79 | 1479.3 | 1499.6 | +20.3 |
| 80 | 1484.2 | 1502.7 | +18.5 |
| 81 | 1496.6 | 1512.1 | +15.5 |
| 82 | 1509.4 | 1528.3 | +18.9 |
| 83 | 1550.8 | 1572.7 | +21.8 |
| 84 | 1555.4 | 1583.7 | +28.3 |
| 85 | 1605.8 | 1636.5 | +30.8 |
| 86 | 1613.9 | 1647.5 | +33.6 |
| 87 | 1648.6 | 1676.8 | +28.2 |
| 88 | 1656.0 | 1691.5 | +35.5 |
| 89 | 1666.2 | 1711.9 | +45.8 |
| 90 | 1671.9 | 1712.6 | +40.7 |
| 91 | 1676.3 | 1722.2 | +45.9 |
| 92 | 2337.5 | 2378.3 | +40.8 |
| 93 | 3178.4 | 3222.5 | +44.0 |
| 94 | 3181.6 | 3224.6 | +43.0 |
| 95 | 3185.1 | 3228.3 | +43.2 |
| 96 | 3193.2 | 3236.3 | +43.0 |
| 97 | 3193.5 | 3236.5 | +43.0 |
| 98 | 3197.7 | 3240.8 | +43.1 |
| 99 | 3202.7 | 3247.1 | +44.4 |
| 100 | 3204.6 | 3248.0 | +43.4 |
| 101 | 3206.0 | 3248.9 | +42.9 |
| 102 | 3211.4 | 3254.0 | +42.6 |
| 103 | 3215.8 | 3259.7 | +43.8 |
| 104 | 3225.3 | 3270.7 | +45.3 |
| 105 | 3230.1 | 3275.1 | +45.0 |
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, 2026-10-09 12:01:20 → 2026-10-09 19:46:56, 27935 s, peak 11.89 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest