phenanthridine+NO2 C13H8N2O2
A2_356c370f21 · SMILES O=[N+]([O-])c1cccc2cnc3ccccc3c12 · InChIKey ZKIOWUVURFEULH-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)
69 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 | -50.1 | 56.2 | +106.3 |
| 2 | 55.2 | 96.0 | +40.8 |
| 3 | 83.8 | 111.3 | +27.6 |
| 4 | 146.4 | 152.1 | +5.7 |
| 5 | 150.3 | 174.1 | +23.7 |
| 6 | 226.6 | 236.1 | +9.5 |
| 7 | 243.6 | 258.6 | +15.0 |
| 8 | 266.3 | 273.8 | +7.5 |
| 9 | 333.9 | 340.7 | +6.8 |
| 10 | 375.8 | 388.9 | +13.1 |
| 11 | 424.3 | 431.3 | +7.0 |
| 12 | 437.1 | 444.4 | +7.3 |
| 13 | 473.1 | 479.5 | +6.4 |
| 14 | 494.9 | 508.1 | +13.3 |
| 15 | 514.0 | 518.8 | +4.8 |
| 16 | 548.3 | 556.4 | +8.1 |
| 17 | 558.3 | 563.4 | +5.1 |
| 18 | 587.0 | 601.2 | +14.2 |
| 19 | 649.5 | 655.2 | +5.7 |
| 20 | 658.2 | 671.8 | +13.6 |
| 21 | 727.4 | 741.9 | +14.5 |
| 22 | 735.7 | 745.0 | +9.3 |
| 23 | 745.9 | 757.9 | +12.0 |
| 24 | 763.6 | 773.2 | +9.6 |
| 25 | 773.4 | 794.7 | +21.3 |
| 26 | 790.6 | 802.7 | +12.1 |
| 27 | 817.9 | 832.4 | +14.4 |
| 28 | 840.3 | 848.8 | +8.5 |
| 29 | 857.9 | 872.5 | +14.6 |
| 30 | 870.4 | 886.6 | +16.2 |
| 31 | 914.3 | 939.9 | +25.6 |
| 32 | 947.6 | 974.6 | +27.0 |
| 33 | 959.5 | 984.8 | +25.4 |
| 34 | 981.5 | 1009.7 | +28.1 |
| 35 | 997.9 | 1013.7 | +15.8 |
| 36 | 1000.3 | 1028.5 | +28.2 |
| 37 | 1018.8 | 1029.2 | +10.4 |
| 38 | 1077.4 | 1086.5 | +9.1 |
| 39 | 1124.1 | 1128.5 | +4.4 |
| 40 | 1147.6 | 1150.3 | +2.6 |
| 41 | 1188.1 | 1183.7 | -4.4 |
| 42 | 1191.7 | 1195.7 | +4.0 |
| 43 | 1231.5 | 1229.3 | -2.2 |
| 44 | 1238.2 | 1248.3 | +10.2 |
| 45 | 1273.2 | 1281.6 | +8.4 |
| 46 | 1299.8 | 1305.2 | +5.4 |
| 47 | 1338.1 | 1327.6 | -10.4 |
| 48 | 1358.4 | 1363.5 | +5.1 |
| 49 | 1383.6 | 1364.4 | -19.2 |
| 50 | 1436.3 | 1447.3 | +11.0 |
| 51 | 1438.3 | 1455.1 | +16.8 |
| 52 | 1446.4 | 1479.5 | +33.1 |
| 53 | 1485.3 | 1508.5 | +23.3 |
| 54 | 1510.5 | 1523.3 | +12.8 |
| 55 | 1529.0 | 1553.8 | +24.8 |
| 56 | 1582.6 | 1613.1 | +30.5 |
| 57 | 1621.8 | 1657.4 | +35.6 |
| 58 | 1648.5 | 1676.1 | +27.6 |
| 59 | 1651.7 | 1684.2 | +32.5 |
| 60 | 1661.1 | 1705.0 | +44.0 |
| 61 | 1675.1 | 1712.1 | +37.0 |
| 62 | 3143.5 | 3188.9 | +45.5 |
| 63 | 3194.3 | 3236.6 | +42.3 |
| 64 | 3194.5 | 3237.3 | +42.8 |
| 65 | 3208.8 | 3251.1 | +42.3 |
| 66 | 3210.6 | 3253.1 | +42.5 |
| 67 | 3223.8 | 3266.2 | +42.4 |
| 68 | 3224.8 | 3266.8 | +42.0 |
| 69 | 3290.3 | 3334.5 | +44.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 4 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-hel1-10, 2026-09-22 10:11:55 → 2026-09-22 12:01:40, 6585 s, peak 6.56 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest