naphthalene+CH3+NH2 C11H11N
B_9b1e3fd97d · SMILES Cc1ccc2ccc(N)cc2c1 · InChIKey CWSYKWSBPNFANJ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 85.7 | 125.4 | +39.7 |
| 2 | 115.2 | 142.2 | +26.9 |
| 3 | 133.8 | 167.5 | +33.7 |
| 4 | 226.0 | 233.6 | +7.6 |
| 5 | 280.9 | 292.5 | +11.6 |
| 6 | 291.9 | 306.5 | +14.6 |
| 7 | 300.4 | 330.7 | +30.3 |
| 8 | 346.2 | 353.9 | +7.7 |
| 9 | 425.8 | 430.8 | +5.0 |
| 10 | 427.6 | 437.5 | +9.9 |
| 11 | 456.9 | 463.3 | +6.3 |
| 12 | 480.4 | 484.5 | +4.2 |
| 13 | 483.5 | 487.9 | +4.4 |
| 14 | 574.8 | 589.6 | +14.8 |
| 15 | 623.7 | 639.6 | +16.0 |
| 16 | 651.0 | 653.8 | +2.8 |
| 17 | 664.6 | 676.3 | +11.7 |
| 18 | 702.1 | 707.1 | +4.9 |
| 19 | 766.5 | 780.5 | +14.0 |
| 20 | 789.0 | 797.4 | +8.4 |
| 21 | 796.1 | 806.2 | +10.1 |
| 22 | 801.9 | 814.1 | +12.2 |
| 23 | 838.7 | 854.4 | +15.7 |
| 24 | 847.9 | 865.1 | +17.2 |
| 25 | 899.8 | 917.8 | +18.0 |
| 26 | 944.7 | 974.4 | +29.8 |
| 27 | 959.3 | 978.0 | +18.6 |
| 28 | 969.5 | 984.5 | +15.0 |
| 29 | 974.6 | 991.5 | +16.9 |
| 30 | 1036.9 | 1043.6 | +6.6 |
| 31 | 1075.3 | 1089.5 | +14.2 |
| 32 | 1128.9 | 1136.5 | +7.6 |
| 33 | 1166.6 | 1169.3 | +2.7 |
| 34 | 1187.5 | 1174.5 | -12.9 |
| 35 | 1207.7 | 1212.1 | +4.4 |
| 36 | 1230.6 | 1230.5 | -0.2 |
| 37 | 1264.3 | 1267.4 | +3.1 |
| 38 | 1301.5 | 1307.7 | +6.3 |
| 39 | 1319.5 | 1318.5 | -0.9 |
| 40 | 1396.3 | 1401.5 | +5.2 |
| 41 | 1422.0 | 1421.5 | -0.5 |
| 42 | 1431.8 | 1430.5 | -1.3 |
| 43 | 1442.0 | 1457.5 | +15.5 |
| 44 | 1486.1 | 1505.4 | +19.4 |
| 45 | 1513.0 | 1521.7 | +8.7 |
| 46 | 1518.7 | 1534.7 | +16.0 |
| 47 | 1529.5 | 1542.5 | +13.0 |
| 48 | 1572.9 | 1600.3 | +27.4 |
| 49 | 1625.8 | 1656.5 | +30.7 |
| 50 | 1671.9 | 1696.8 | +24.8 |
| 51 | 1687.8 | 1716.8 | +29.0 |
| 52 | 1698.1 | 1737.7 | +39.6 |
| 53 | 3038.1 | 3073.9 | +35.9 |
| 54 | 3087.4 | 3138.6 | +51.2 |
| 55 | 3123.9 | 3171.2 | +47.3 |
| 56 | 3164.7 | 3210.3 | +45.7 |
| 57 | 3168.8 | 3213.2 | +44.4 |
| 58 | 3169.3 | 3213.6 | +44.3 |
| 59 | 3171.1 | 3215.1 | +44.0 |
| 60 | 3187.6 | 3231.8 | +44.3 |
| 61 | 3190.6 | 3234.3 | +43.7 |
| 62 | 3545.1 | 3593.8 | +48.7 |
| 63 | 3643.8 | 3693.7 | +49.9 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-07 04:06:24 → 2026-10-07 05:08:42, 3738 s, peak 3.81 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest