phenanthrene+NO2 C14H9NO2
A2_220d2c107b · SMILES O=[N+]([O-])c1cccc2ccc3ccccc3c12 · InChIKey JMKUZZRDJVZRQZ-UHFFFAOYSA-N
Cheap level done imaginary mode confirmedanalytic check agrees
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 | -52.1 | 41.4 | +93.6 |
| 2 | 64.0 | 95.1 | +31.1 |
| 3 | 84.5 | 117.3 | +32.9 |
| 4 | 148.8 | 157.1 | +8.3 |
| 5 | 151.2 | 172.2 | +21.1 |
| 6 | 226.7 | 232.0 | +5.3 |
| 7 | 238.4 | 253.8 | +15.4 |
| 8 | 265.5 | 273.9 | +8.4 |
| 9 | 333.4 | 339.3 | +5.8 |
| 10 | 370.1 | 382.7 | +12.6 |
| 11 | 414.1 | 419.2 | +5.1 |
| 12 | 421.4 | 425.9 | +4.5 |
| 13 | 472.5 | 478.5 | +6.0 |
| 14 | 495.7 | 508.1 | +12.3 |
| 15 | 510.0 | 514.8 | +4.7 |
| 16 | 534.1 | 539.5 | +5.4 |
| 17 | 555.3 | 560.1 | +4.8 |
| 18 | 577.2 | 590.6 | +13.4 |
| 19 | 654.1 | 660.3 | +6.2 |
| 20 | 657.0 | 670.8 | +13.8 |
| 21 | 723.3 | 733.1 | +9.8 |
| 22 | 727.3 | 737.2 | +9.9 |
| 23 | 741.2 | 749.6 | +8.4 |
| 24 | 742.9 | 754.5 | +11.6 |
| 25 | 770.3 | 794.2 | +23.9 |
| 26 | 784.7 | 797.3 | +12.6 |
| 27 | 803.2 | 813.8 | +10.6 |
| 28 | 836.3 | 846.2 | +9.9 |
| 29 | 840.0 | 854.7 | +14.7 |
| 30 | 863.2 | 874.2 | +11.0 |
| 31 | 867.8 | 883.4 | +15.6 |
| 32 | 909.2 | 932.3 | +23.1 |
| 33 | 939.5 | 967.4 | +27.9 |
| 34 | 968.3 | 999.5 | +31.3 |
| 35 | 979.6 | 1000.0 | +20.4 |
| 36 | 985.1 | 1011.8 | +26.7 |
| 37 | 990.6 | 1022.6 | +32.0 |
| 38 | 1014.2 | 1023.1 | +8.9 |
| 39 | 1086.3 | 1095.2 | +8.8 |
| 40 | 1128.0 | 1131.7 | +3.7 |
| 41 | 1146.8 | 1157.3 | +10.5 |
| 42 | 1190.1 | 1172.9 | -17.3 |
| 43 | 1190.9 | 1194.3 | +3.4 |
| 44 | 1210.0 | 1215.6 | +5.7 |
| 45 | 1235.3 | 1228.8 | -6.5 |
| 46 | 1244.5 | 1254.1 | +9.6 |
| 47 | 1259.4 | 1262.8 | +3.4 |
| 48 | 1301.2 | 1308.8 | +7.6 |
| 49 | 1336.8 | 1343.3 | +6.5 |
| 50 | 1371.5 | 1357.2 | -14.3 |
| 51 | 1382.5 | 1372.0 | -10.5 |
| 52 | 1438.4 | 1457.6 | +19.2 |
| 53 | 1444.5 | 1467.5 | +23.0 |
| 54 | 1466.4 | 1484.8 | +18.5 |
| 55 | 1481.9 | 1502.1 | +20.3 |
| 56 | 1508.1 | 1520.4 | +12.3 |
| 57 | 1550.6 | 1576.0 | +25.3 |
| 58 | 1583.0 | 1611.3 | +28.4 |
| 59 | 1620.1 | 1654.7 | +34.6 |
| 60 | 1644.7 | 1672.1 | +27.5 |
| 61 | 1659.0 | 1691.3 | +32.4 |
| 62 | 1672.1 | 1708.6 | +36.5 |
| 63 | 1682.9 | 1723.3 | +40.4 |
| 64 | 3181.3 | 3225.3 | +44.0 |
| 65 | 3184.2 | 3227.3 | +43.1 |
| 66 | 3191.1 | 3234.6 | +43.5 |
| 67 | 3196.9 | 3239.6 | +42.7 |
| 68 | 3202.0 | 3245.5 | +43.5 |
| 69 | 3209.3 | 3252.1 | +42.7 |
| 70 | 3213.0 | 3255.7 | +42.6 |
| 71 | 3222.7 | 3264.4 | +41.8 |
| 72 | 3307.3 | 3352.8 | +45.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-9, 2026-09-21 14:47:12 → 2026-09-21 16:49:33, 7340 s, peak 7.01 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest