2-naphthylamine C10H9N
A_519351d19c · SMILES Nc1ccc2ccccc2c1 · InChIKey JBIJLHTVPXGSAM-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)
54 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 | 122.4 | 133.7 | +11.3 |
| 2 | 183.7 | 194.0 | +10.2 |
| 3 | 280.7 | 288.2 | +7.5 |
| 4 | 293.8 | 304.6 | +10.7 |
| 5 | 301.8 | 322.6 | +20.8 |
| 6 | 407.8 | 420.3 | +12.5 |
| 7 | 422.6 | 427.7 | +5.1 |
| 8 | 465.4 | 469.3 | +3.8 |
| 9 | 483.6 | 489.9 | +6.3 |
| 10 | 530.0 | 534.0 | +4.0 |
| 11 | 538.8 | 551.6 | +12.8 |
| 12 | 615.2 | 629.4 | +14.2 |
| 13 | 638.6 | 643.0 | +4.4 |
| 14 | 664.2 | 677.4 | +13.1 |
| 15 | 735.1 | 739.8 | +4.6 |
| 16 | 761.3 | 773.4 | +12.0 |
| 17 | 770.2 | 785.0 | +14.8 |
| 18 | 783.3 | 790.9 | +7.7 |
| 19 | 821.4 | 839.2 | +17.9 |
| 20 | 849.3 | 868.2 | +18.9 |
| 21 | 882.4 | 902.5 | +20.0 |
| 22 | 915.0 | 922.3 | +7.2 |
| 23 | 942.5 | 974.8 | +32.3 |
| 24 | 954.8 | 982.2 | +27.4 |
| 25 | 974.1 | 988.8 | +14.7 |
| 26 | 982.0 | 1013.5 | +31.5 |
| 27 | 1051.1 | 1059.1 | +8.0 |
| 28 | 1128.2 | 1133.6 | +5.4 |
| 29 | 1156.0 | 1160.5 | +4.6 |
| 30 | 1186.2 | 1170.0 | -16.2 |
| 31 | 1190.5 | 1190.2 | -0.3 |
| 32 | 1222.5 | 1219.8 | -2.7 |
| 33 | 1264.0 | 1264.5 | +0.6 |
| 34 | 1298.4 | 1303.9 | +5.5 |
| 35 | 1326.1 | 1326.8 | +0.7 |
| 36 | 1412.1 | 1405.8 | -6.3 |
| 37 | 1421.5 | 1426.8 | +5.3 |
| 38 | 1431.3 | 1431.2 | -0.1 |
| 39 | 1500.3 | 1514.8 | +14.5 |
| 40 | 1525.3 | 1540.1 | +14.8 |
| 41 | 1570.2 | 1597.3 | +27.1 |
| 42 | 1628.6 | 1660.2 | +31.6 |
| 43 | 1665.4 | 1690.0 | +24.6 |
| 44 | 1686.0 | 1712.3 | +26.2 |
| 45 | 1699.1 | 1737.1 | +38.0 |
| 46 | 3166.6 | 3211.7 | +45.1 |
| 47 | 3170.9 | 3215.3 | +44.4 |
| 48 | 3172.8 | 3216.4 | +43.6 |
| 49 | 3176.9 | 3220.8 | +43.9 |
| 50 | 3190.2 | 3234.1 | +43.9 |
| 51 | 3191.6 | 3235.1 | +43.5 |
| 52 | 3205.9 | 3248.9 | +43.0 |
| 53 | 3546.6 | 3595.1 | +48.5 |
| 54 | 3645.3 | 3695.2 | +49.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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 11:56:54 → 2026-09-18 12:27:47, 1853 s, peak 3.43 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest