naphthalene+CH3+NH2 C11H11N
B_99513d0f65 · SMILES Cc1cc(N)c2ccccc2c1 · InChIKey MTEAUBISQMFXCE-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 | 88.6 | 117.7 | +29.1 |
| 2 | 116.5 | 126.6 | +10.1 |
| 3 | 160.6 | 171.9 | +11.3 |
| 4 | 208.3 | 222.3 | +14.0 |
| 5 | 260.3 | 264.6 | +4.4 |
| 6 | 289.1 | 302.1 | +12.9 |
| 7 | 299.9 | 307.5 | +7.6 |
| 8 | 336.1 | 347.8 | +11.6 |
| 9 | 435.4 | 441.5 | +6.1 |
| 10 | 444.4 | 452.7 | +8.3 |
| 11 | 483.1 | 487.4 | +4.3 |
| 12 | 517.8 | 530.1 | +12.3 |
| 13 | 542.5 | 548.6 | +6.1 |
| 14 | 565.0 | 569.4 | +4.4 |
| 15 | 590.1 | 600.9 | +10.8 |
| 16 | 637.7 | 651.5 | +13.8 |
| 17 | 650.1 | 658.0 | +8.0 |
| 18 | 711.8 | 728.2 | +16.4 |
| 19 | 759.2 | 766.4 | +7.2 |
| 20 | 760.1 | 770.9 | +10.8 |
| 21 | 790.7 | 805.4 | +14.6 |
| 22 | 845.1 | 858.9 | +13.8 |
| 23 | 856.6 | 884.6 | +27.9 |
| 24 | 882.1 | 895.7 | +13.6 |
| 25 | 887.6 | 901.9 | +14.3 |
| 26 | 945.9 | 977.9 | +32.0 |
| 27 | 982.5 | 1002.1 | +19.6 |
| 28 | 992.2 | 1014.8 | +22.6 |
| 29 | 1028.2 | 1030.5 | +2.3 |
| 30 | 1061.0 | 1069.8 | +8.8 |
| 31 | 1074.9 | 1081.8 | +6.9 |
| 32 | 1099.4 | 1109.2 | +9.8 |
| 33 | 1150.2 | 1151.6 | +1.4 |
| 34 | 1174.1 | 1169.0 | -5.1 |
| 35 | 1200.0 | 1202.7 | +2.7 |
| 36 | 1208.7 | 1214.2 | +5.5 |
| 37 | 1261.7 | 1256.7 | -5.0 |
| 38 | 1283.5 | 1288.5 | +5.0 |
| 39 | 1335.5 | 1334.8 | -0.8 |
| 40 | 1399.8 | 1399.6 | -0.1 |
| 41 | 1419.0 | 1425.1 | +6.0 |
| 42 | 1441.0 | 1446.4 | +5.4 |
| 43 | 1455.3 | 1468.9 | +13.5 |
| 44 | 1480.7 | 1494.8 | +14.1 |
| 45 | 1512.7 | 1517.9 | +5.3 |
| 46 | 1513.3 | 1527.4 | +14.2 |
| 47 | 1525.8 | 1536.7 | +10.9 |
| 48 | 1568.3 | 1596.4 | +28.1 |
| 49 | 1631.9 | 1663.2 | +31.3 |
| 50 | 1660.6 | 1686.2 | +25.6 |
| 51 | 1684.7 | 1713.1 | +28.4 |
| 52 | 1699.9 | 1733.3 | +33.4 |
| 53 | 3038.4 | 3074.2 | +35.8 |
| 54 | 3087.6 | 3138.8 | +51.2 |
| 55 | 3126.0 | 3173.2 | +47.1 |
| 56 | 3158.2 | 3203.4 | +45.2 |
| 57 | 3175.5 | 3219.7 | +44.3 |
| 58 | 3180.3 | 3224.2 | +43.9 |
| 59 | 3186.3 | 3230.3 | +44.0 |
| 60 | 3197.4 | 3241.9 | +44.5 |
| 61 | 3208.6 | 3252.6 | +43.9 |
| 62 | 3537.3 | 3587.2 | +49.9 |
| 63 | 3630.9 | 3682.2 | +51.3 |
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 00:50:43 → 2026-10-07 01:55:12, 3868 s, peak 3.86 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest