isoquinoline+NH2 C9H8N2
B_154f7909d4 · SMILES Nc1cccc2ccncc12 · InChIKey GUSYANXQYUJOBH-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 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 | 127.9 | 137.9 | +10.0 |
| 2 | 174.5 | 191.3 | +16.8 |
| 3 | 255.7 | 263.9 | +8.3 |
| 4 | 280.3 | 285.7 | +5.5 |
| 5 | 332.7 | 346.3 | +13.6 |
| 6 | 413.9 | 426.7 | +12.7 |
| 7 | 458.3 | 464.4 | +6.1 |
| 8 | 480.0 | 486.6 | +6.6 |
| 9 | 485.1 | 492.6 | +7.5 |
| 10 | 528.5 | 533.2 | +4.7 |
| 11 | 576.0 | 585.9 | +9.9 |
| 12 | 593.4 | 597.8 | +4.4 |
| 13 | 625.8 | 637.0 | +11.3 |
| 14 | 681.0 | 695.9 | +14.9 |
| 15 | 749.5 | 756.4 | +6.9 |
| 16 | 759.1 | 770.9 | +11.8 |
| 17 | 806.4 | 812.2 | +5.8 |
| 18 | 814.9 | 829.5 | +14.6 |
| 19 | 847.0 | 864.0 | +17.0 |
| 20 | 873.3 | 899.5 | +26.2 |
| 21 | 901.3 | 910.5 | +9.2 |
| 22 | 941.2 | 960.9 | +19.7 |
| 23 | 969.4 | 996.8 | +27.3 |
| 24 | 982.6 | 1013.2 | +30.6 |
| 25 | 1040.7 | 1052.8 | +12.1 |
| 26 | 1078.4 | 1088.6 | +10.2 |
| 27 | 1125.2 | 1130.4 | +5.2 |
| 28 | 1160.9 | 1147.7 | -13.2 |
| 29 | 1207.9 | 1206.4 | -1.5 |
| 30 | 1214.3 | 1216.2 | +1.8 |
| 31 | 1264.7 | 1264.0 | -0.7 |
| 32 | 1303.9 | 1309.4 | +5.5 |
| 33 | 1329.1 | 1333.9 | +4.8 |
| 34 | 1382.7 | 1380.8 | -1.9 |
| 35 | 1412.9 | 1418.7 | +5.8 |
| 36 | 1449.9 | 1454.4 | +4.5 |
| 37 | 1491.8 | 1503.3 | +11.5 |
| 38 | 1505.1 | 1522.1 | +17.0 |
| 39 | 1552.5 | 1581.9 | +29.5 |
| 40 | 1625.8 | 1656.0 | +30.1 |
| 41 | 1642.3 | 1671.7 | +29.4 |
| 42 | 1675.0 | 1712.5 | +37.5 |
| 43 | 1700.3 | 1724.8 | +24.5 |
| 44 | 3155.1 | 3203.0 | +47.9 |
| 45 | 3174.3 | 3218.3 | +43.9 |
| 46 | 3178.0 | 3221.8 | +43.8 |
| 47 | 3189.8 | 3233.2 | +43.4 |
| 48 | 3198.6 | 3242.4 | +43.8 |
| 49 | 3206.5 | 3249.4 | +43.0 |
| 50 | 3557.1 | 3605.3 | +48.2 |
| 51 | 3653.1 | 3703.1 | +50.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-26 16:56:50 → 2026-09-26 17:31:05, 2054 s, peak 3.46 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest