naphthalene+CH3+NH2 C11H11N
B_e8d50a50b5 · SMILES Cc1ccc2cccc(N)c2c1 · InChIKey MYBYSMPTIQBFLA-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 | 89.7 | 112.8 | +23.0 |
| 2 | 104.1 | 153.3 | +49.1 |
| 3 | 167.7 | 181.5 | +13.8 |
| 4 | 213.4 | 224.8 | +11.4 |
| 5 | 228.4 | 236.2 | +7.8 |
| 6 | 306.4 | 316.5 | +10.1 |
| 7 | 316.7 | 324.9 | +8.2 |
| 8 | 367.2 | 375.7 | +8.4 |
| 9 | 428.7 | 433.1 | +4.4 |
| 10 | 431.6 | 440.8 | +9.2 |
| 11 | 488.6 | 496.2 | +7.5 |
| 12 | 511.0 | 524.1 | +13.1 |
| 13 | 525.5 | 530.6 | +5.0 |
| 14 | 556.9 | 561.1 | +4.3 |
| 15 | 576.0 | 586.1 | +10.1 |
| 16 | 647.6 | 663.6 | +16.1 |
| 17 | 703.6 | 715.7 | +12.1 |
| 18 | 713.2 | 718.5 | +5.3 |
| 19 | 743.4 | 750.9 | +7.5 |
| 20 | 755.8 | 766.0 | +10.2 |
| 21 | 798.5 | 812.9 | +14.4 |
| 22 | 837.6 | 856.1 | +18.5 |
| 23 | 868.9 | 885.8 | +17.0 |
| 24 | 879.6 | 899.3 | +19.8 |
| 25 | 891.7 | 909.1 | +17.5 |
| 26 | 928.5 | 938.0 | +9.6 |
| 27 | 954.5 | 984.1 | +29.5 |
| 28 | 968.7 | 1001.2 | +32.6 |
| 29 | 1030.3 | 1038.6 | +8.3 |
| 30 | 1058.7 | 1069.8 | +11.2 |
| 31 | 1076.1 | 1088.7 | +12.6 |
| 32 | 1113.7 | 1122.6 | +8.9 |
| 33 | 1157.8 | 1151.2 | -6.7 |
| 34 | 1185.8 | 1183.4 | -2.4 |
| 35 | 1197.0 | 1201.8 | +4.8 |
| 36 | 1237.3 | 1241.3 | +4.0 |
| 37 | 1260.6 | 1264.8 | +4.2 |
| 38 | 1291.8 | 1296.1 | +4.3 |
| 39 | 1325.3 | 1331.7 | +6.4 |
| 40 | 1395.9 | 1395.5 | -0.4 |
| 41 | 1417.0 | 1424.7 | +7.7 |
| 42 | 1435.0 | 1436.9 | +1.9 |
| 43 | 1443.4 | 1457.8 | +14.3 |
| 44 | 1489.0 | 1503.6 | +14.6 |
| 45 | 1513.0 | 1520.8 | +7.8 |
| 46 | 1515.6 | 1530.1 | +14.5 |
| 47 | 1528.6 | 1544.4 | +15.8 |
| 48 | 1566.5 | 1594.9 | +28.4 |
| 49 | 1632.5 | 1663.0 | +30.5 |
| 50 | 1657.8 | 1685.0 | +27.2 |
| 51 | 1687.5 | 1717.9 | +30.4 |
| 52 | 1698.5 | 1733.3 | +34.8 |
| 53 | 3037.8 | 3073.6 | +35.8 |
| 54 | 3087.1 | 3138.2 | +51.1 |
| 55 | 3122.6 | 3170.0 | +47.4 |
| 56 | 3169.0 | 3213.3 | +44.3 |
| 57 | 3170.7 | 3214.9 | +44.2 |
| 58 | 3183.9 | 3227.8 | +43.9 |
| 59 | 3187.0 | 3232.7 | +45.8 |
| 60 | 3190.5 | 3235.2 | +44.8 |
| 61 | 3202.1 | 3245.4 | +43.3 |
| 62 | 3535.5 | 3585.4 | +49.9 |
| 63 | 3629.2 | 3680.6 | +51.4 |
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 23:31:57 → 2026-10-08 00:34:00, 3722 s, peak 3.85 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest