perylene+NO2 C20H11NO2
P3_587680d8fc · SMILES O=[N+]([O-])c1ccc2cccc3c4cccc5cccc(c1c23)c54 · InChIKey SVHPZPRMIMYOEG-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
96 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 | 49.1 | 72.4 | +23.3 |
| 2 | 68.2 | 88.6 | +20.4 |
| 3 | 80.9 | 114.6 | +33.8 |
| 4 | 100.2 | 131.5 | +31.3 |
| 5 | 146.9 | 160.5 | +13.6 |
| 6 | 181.7 | 194.3 | +12.6 |
| 7 | 191.5 | 208.1 | +16.7 |
| 8 | 224.3 | 236.3 | +12.1 |
| 9 | 246.8 | 254.5 | +7.8 |
| 10 | 269.6 | 279.1 | +9.5 |
| 11 | 299.6 | 306.4 | +6.9 |
| 12 | 313.8 | 316.6 | +2.8 |
| 13 | 363.2 | 370.1 | +6.9 |
| 14 | 380.2 | 386.2 | +5.9 |
| 15 | 420.8 | 431.5 | +10.7 |
| 16 | 428.3 | 437.8 | +9.5 |
| 17 | 456.2 | 467.3 | +11.0 |
| 18 | 481.4 | 491.4 | +9.9 |
| 19 | 490.2 | 499.2 | +9.1 |
| 20 | 533.0 | 541.1 | +8.1 |
| 21 | 538.6 | 548.6 | +10.0 |
| 22 | 549.7 | 554.7 | +5.0 |
| 23 | 566.7 | 572.4 | +5.7 |
| 24 | 570.3 | 579.8 | +9.6 |
| 25 | 589.9 | 597.1 | +7.2 |
| 26 | 633.8 | 639.5 | +5.7 |
| 27 | 642.6 | 650.5 | +7.9 |
| 28 | 650.8 | 663.8 | +13.1 |
| 29 | 658.1 | 668.0 | +9.9 |
| 30 | 704.2 | 716.2 | +12.0 |
| 31 | 755.1 | 776.1 | +21.0 |
| 32 | 772.2 | 786.2 | +14.0 |
| 33 | 780.1 | 791.9 | +11.7 |
| 34 | 784.7 | 794.9 | +10.2 |
| 35 | 786.8 | 800.7 | +14.0 |
| 36 | 804.6 | 811.8 | +7.2 |
| 37 | 808.8 | 820.4 | +11.6 |
| 38 | 811.2 | 828.0 | +16.8 |
| 39 | 837.4 | 849.2 | +11.8 |
| 40 | 845.1 | 864.2 | +19.0 |
| 41 | 854.8 | 872.2 | +17.3 |
| 42 | 907.7 | 932.5 | +24.8 |
| 43 | 910.6 | 935.8 | +25.2 |
| 44 | 924.5 | 939.2 | +14.7 |
| 45 | 941.0 | 965.6 | +24.6 |
| 46 | 957.8 | 977.8 | +20.0 |
| 47 | 967.3 | 987.1 | +19.8 |
| 48 | 973.2 | 1006.2 | +32.9 |
| 49 | 978.8 | 1011.7 | +32.9 |
| 50 | 988.0 | 1017.6 | +29.6 |
| 51 | 1003.3 | 1020.8 | +17.5 |
| 52 | 1081.9 | 1087.8 | +5.9 |
| 53 | 1105.8 | 1111.9 | +6.1 |
| 54 | 1129.7 | 1139.2 | +9.5 |
| 55 | 1159.7 | 1160.5 | +0.8 |
| 56 | 1177.5 | 1167.6 | -9.9 |
| 57 | 1180.7 | 1185.0 | +4.3 |
| 58 | 1191.7 | 1201.1 | +9.3 |
| 59 | 1221.7 | 1207.1 | -14.6 |
| 60 | 1226.6 | 1231.0 | +4.4 |
| 61 | 1240.9 | 1241.9 | +1.0 |
| 62 | 1247.5 | 1247.6 | +0.1 |
| 63 | 1257.4 | 1251.1 | -6.3 |
| 64 | 1294.3 | 1298.2 | +3.9 |
| 65 | 1321.3 | 1330.1 | +8.8 |
| 66 | 1369.8 | 1363.3 | -6.5 |
| 67 | 1389.5 | 1371.5 | -18.0 |
| 68 | 1396.4 | 1407.2 | +10.9 |
| 69 | 1400.6 | 1413.0 | +12.4 |
| 70 | 1403.3 | 1414.2 | +10.9 |
| 71 | 1407.9 | 1427.4 | +19.5 |
| 72 | 1416.6 | 1453.1 | +36.4 |
| 73 | 1480.8 | 1494.6 | +13.7 |
| 74 | 1484.9 | 1499.9 | +15.0 |
| 75 | 1491.7 | 1509.7 | +18.0 |
| 76 | 1516.0 | 1544.8 | +28.7 |
| 77 | 1546.8 | 1580.5 | +33.7 |
| 78 | 1568.7 | 1598.9 | +30.2 |
| 79 | 1608.0 | 1645.2 | +37.2 |
| 80 | 1629.9 | 1665.1 | +35.2 |
| 81 | 1639.1 | 1670.9 | +31.8 |
| 82 | 1645.3 | 1672.3 | +27.0 |
| 83 | 1647.4 | 1677.8 | +30.4 |
| 84 | 1658.3 | 1698.2 | +39.8 |
| 85 | 1672.3 | 1717.6 | +45.3 |
| 86 | 3185.7 | 3229.2 | +43.5 |
| 87 | 3188.1 | 3231.1 | +43.1 |
| 88 | 3189.4 | 3232.1 | +42.7 |
| 89 | 3199.2 | 3242.6 | +43.3 |
| 90 | 3201.3 | 3244.8 | +43.5 |
| 91 | 3204.2 | 3247.2 | +43.0 |
| 92 | 3209.1 | 3251.6 | +42.5 |
| 93 | 3215.1 | 3259.4 | +44.3 |
| 94 | 3228.8 | 3274.0 | +45.2 |
| 95 | 3233.9 | 3276.5 | +42.6 |
| 96 | 3241.5 | 3285.1 | +43.6 |
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, 2026-10-12 12:19:04 → 2026-10-12 19:02:23, 24199 s, peak 11.26 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest