phenanthridine+CF3 C14H8F3N
A2_0420908ebe · SMILES FC(F)(F)c1cccc2ncc3ccccc3c12 · InChIKey JFSXTLFBXTVESK-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 | -39.4 | 38.8 | +78.1 |
| 2 | 75.0 | 90.8 | +15.9 |
| 3 | 124.2 | 140.8 | +16.6 |
| 4 | 148.1 | 163.4 | +15.3 |
| 5 | 160.2 | 165.5 | +5.3 |
| 6 | 230.9 | 237.4 | +6.5 |
| 7 | 236.7 | 241.6 | +4.9 |
| 8 | 242.9 | 255.2 | +12.3 |
| 9 | 329.8 | 336.2 | +6.4 |
| 10 | 348.6 | 356.6 | +7.9 |
| 11 | 362.3 | 367.2 | +4.9 |
| 12 | 418.4 | 433.4 | +14.9 |
| 13 | 436.1 | 437.9 | +1.8 |
| 14 | 485.1 | 491.4 | +6.3 |
| 15 | 491.3 | 502.7 | +11.4 |
| 16 | 512.4 | 522.1 | +9.7 |
| 17 | 522.7 | 527.8 | +5.1 |
| 18 | 543.1 | 548.9 | +5.8 |
| 19 | 558.7 | 566.9 | +8.1 |
| 20 | 583.1 | 595.3 | +12.2 |
| 21 | 599.2 | 604.1 | +4.8 |
| 22 | 648.0 | 652.4 | +4.4 |
| 23 | 677.1 | 689.8 | +12.6 |
| 24 | 711.3 | 716.8 | +5.5 |
| 25 | 734.0 | 749.3 | +15.3 |
| 26 | 743.9 | 749.7 | +5.8 |
| 27 | 761.0 | 769.8 | +8.8 |
| 28 | 793.1 | 800.4 | +7.2 |
| 29 | 795.5 | 811.5 | +16.1 |
| 30 | 837.1 | 857.7 | +20.5 |
| 31 | 867.8 | 875.7 | +7.9 |
| 32 | 869.5 | 889.5 | +19.9 |
| 33 | 942.9 | 956.5 | +13.6 |
| 34 | 944.2 | 964.4 | +20.2 |
| 35 | 951.1 | 975.5 | +24.4 |
| 36 | 972.3 | 999.1 | +26.9 |
| 37 | 995.0 | 1020.8 | +25.8 |
| 38 | 997.6 | 1022.9 | +25.3 |
| 39 | 1012.5 | 1030.0 | +17.5 |
| 40 | 1084.0 | 1092.1 | +8.0 |
| 41 | 1112.7 | 1120.4 | +7.7 |
| 42 | 1129.0 | 1138.0 | +9.0 |
| 43 | 1167.7 | 1173.1 | +5.4 |
| 44 | 1171.6 | 1182.7 | +11.1 |
| 45 | 1191.3 | 1197.4 | +6.1 |
| 46 | 1199.5 | 1208.7 | +9.1 |
| 47 | 1221.5 | 1228.9 | +7.4 |
| 48 | 1243.4 | 1251.5 | +8.1 |
| 49 | 1278.3 | 1283.9 | +5.5 |
| 50 | 1297.9 | 1307.1 | +9.2 |
| 51 | 1316.3 | 1319.1 | +2.9 |
| 52 | 1323.9 | 1341.3 | +17.4 |
| 53 | 1353.2 | 1362.8 | +9.5 |
| 54 | 1392.2 | 1382.1 | -10.1 |
| 55 | 1428.4 | 1440.2 | +11.8 |
| 56 | 1446.3 | 1458.3 | +12.0 |
| 57 | 1492.3 | 1510.8 | +18.5 |
| 58 | 1499.3 | 1514.7 | +15.4 |
| 59 | 1539.4 | 1562.9 | +23.5 |
| 60 | 1585.5 | 1614.2 | +28.8 |
| 61 | 1627.7 | 1662.2 | +34.4 |
| 62 | 1651.7 | 1691.0 | +39.4 |
| 63 | 1666.7 | 1697.5 | +30.8 |
| 64 | 1679.1 | 1717.9 | +38.8 |
| 65 | 3140.2 | 3185.6 | +45.4 |
| 66 | 3184.6 | 3227.7 | +43.1 |
| 67 | 3194.8 | 3237.5 | +42.7 |
| 68 | 3206.0 | 3248.2 | +42.2 |
| 69 | 3211.9 | 3254.8 | +42.9 |
| 70 | 3228.0 | 3269.8 | +41.8 |
| 71 | 3254.3 | 3298.4 | +44.0 |
| 72 | 3362.5 | 3407.9 | +45.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 3 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-hel1-12, 2026-09-20 02:07:01 → 2026-09-20 04:02:25, 6923 s, peak 6.91 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest