1-naphthonitrile C11H7N
A_6aa211768a · SMILES N#Cc1cccc2ccccc12 · InChIKey YJMNOKOLADGBKA-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 | 106.5 | 124.0 | +17.5 |
| 2 | 134.6 | 153.0 | +18.3 |
| 3 | 176.6 | 189.6 | +13.0 |
| 4 | 208.9 | 218.7 | +9.9 |
| 5 | 358.9 | 372.0 | +13.1 |
| 6 | 381.9 | 399.7 | +17.7 |
| 7 | 439.5 | 442.4 | +2.9 |
| 8 | 467.6 | 479.7 | +12.0 |
| 9 | 481.0 | 490.9 | +9.9 |
| 10 | 500.7 | 506.9 | +6.2 |
| 11 | 550.5 | 554.6 | +4.1 |
| 12 | 590.5 | 603.8 | +13.3 |
| 13 | 605.9 | 617.7 | +11.8 |
| 14 | 653.2 | 665.2 | +12.0 |
| 15 | 706.6 | 712.6 | +6.0 |
| 16 | 755.1 | 763.4 | +8.3 |
| 17 | 793.8 | 806.5 | +12.7 |
| 18 | 806.4 | 810.2 | +3.8 |
| 19 | 823.5 | 836.5 | +13.0 |
| 20 | 872.5 | 881.3 | +8.7 |
| 21 | 889.6 | 907.4 | +17.8 |
| 22 | 933.2 | 958.4 | +25.2 |
| 23 | 964.9 | 996.3 | +31.4 |
| 24 | 986.1 | 1015.9 | +29.8 |
| 25 | 1001.1 | 1028.5 | +27.4 |
| 26 | 1040.7 | 1047.6 | +6.9 |
| 27 | 1059.7 | 1070.2 | +10.5 |
| 28 | 1104.7 | 1111.2 | +6.5 |
| 29 | 1179.6 | 1171.3 | -8.3 |
| 30 | 1196.3 | 1189.8 | -6.5 |
| 31 | 1202.6 | 1203.7 | +1.1 |
| 32 | 1250.9 | 1242.0 | -8.9 |
| 33 | 1261.7 | 1272.0 | +10.3 |
| 34 | 1301.8 | 1311.5 | +9.7 |
| 35 | 1383.0 | 1368.0 | -15.0 |
| 36 | 1412.7 | 1419.5 | +6.8 |
| 37 | 1437.5 | 1443.7 | +6.2 |
| 38 | 1487.1 | 1496.8 | +9.7 |
| 39 | 1508.0 | 1523.8 | +15.7 |
| 40 | 1562.5 | 1590.9 | +28.3 |
| 41 | 1630.3 | 1666.3 | +36.1 |
| 42 | 1647.2 | 1673.2 | +25.9 |
| 43 | 1679.4 | 1722.3 | +42.8 |
| 44 | 2339.8 | 2380.0 | +40.2 |
| 45 | 3184.3 | 3227.6 | +43.3 |
| 46 | 3188.2 | 3230.8 | +42.6 |
| 47 | 3195.6 | 3238.0 | +42.4 |
| 48 | 3206.6 | 3249.1 | +42.5 |
| 49 | 3207.6 | 3249.6 | +42.1 |
| 50 | 3215.6 | 3257.9 | +42.3 |
| 51 | 3222.0 | 3264.0 | +42.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-18 16:03:05 → 2026-09-18 16:36:10, 1984 s, peak 3.59 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest