naphthalene+CH3+NH2 C11H11N
B_a5f0c72b89 · SMILES Cc1ccc2ccccc2c1N · InChIKey JMBLSGAXSMOKPN-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 | 105.5 | 121.2 | +15.6 |
| 2 | 133.1 | 142.3 | +9.3 |
| 3 | 170.1 | 213.4 | +43.3 |
| 4 | 235.4 | 246.5 | +11.0 |
| 5 | 269.4 | 276.6 | +7.2 |
| 6 | 285.5 | 294.1 | +8.6 |
| 7 | 312.1 | 321.7 | +9.6 |
| 8 | 367.4 | 377.5 | +10.1 |
| 9 | 433.4 | 440.7 | +7.3 |
| 10 | 437.4 | 443.4 | +5.9 |
| 11 | 480.0 | 485.5 | +5.5 |
| 12 | 508.9 | 519.0 | +10.1 |
| 13 | 526.2 | 531.9 | +5.6 |
| 14 | 572.9 | 583.0 | +10.1 |
| 15 | 593.0 | 596.8 | +3.9 |
| 16 | 639.3 | 647.6 | +8.3 |
| 17 | 693.9 | 705.1 | +11.2 |
| 18 | 705.6 | 712.3 | +6.7 |
| 19 | 742.9 | 748.8 | +5.9 |
| 20 | 750.3 | 760.7 | +10.5 |
| 21 | 793.2 | 809.4 | +16.2 |
| 22 | 811.3 | 826.0 | +14.7 |
| 23 | 874.1 | 887.2 | +13.0 |
| 24 | 879.6 | 893.9 | +14.3 |
| 25 | 912.2 | 923.2 | +11.0 |
| 26 | 940.9 | 969.4 | +28.5 |
| 27 | 945.4 | 977.2 | +31.7 |
| 28 | 981.5 | 1014.8 | +33.3 |
| 29 | 1024.2 | 1030.9 | +6.7 |
| 30 | 1060.0 | 1068.2 | +8.2 |
| 31 | 1068.8 | 1080.1 | +11.3 |
| 32 | 1119.0 | 1124.9 | +5.9 |
| 33 | 1174.0 | 1163.4 | -10.6 |
| 34 | 1189.9 | 1194.8 | +4.9 |
| 35 | 1198.4 | 1202.5 | +4.1 |
| 36 | 1230.2 | 1238.4 | +8.2 |
| 37 | 1257.4 | 1256.7 | -0.7 |
| 38 | 1290.6 | 1294.8 | +4.1 |
| 39 | 1307.6 | 1315.9 | +8.2 |
| 40 | 1397.8 | 1391.5 | -6.3 |
| 41 | 1416.8 | 1420.9 | +4.1 |
| 42 | 1434.9 | 1445.2 | +10.3 |
| 43 | 1452.2 | 1465.2 | +13.0 |
| 44 | 1477.2 | 1494.7 | +17.5 |
| 45 | 1516.9 | 1527.7 | +10.8 |
| 46 | 1518.5 | 1530.9 | +12.4 |
| 47 | 1529.8 | 1542.0 | +12.2 |
| 48 | 1570.1 | 1597.4 | +27.3 |
| 49 | 1625.4 | 1655.6 | +30.2 |
| 50 | 1657.8 | 1686.5 | +28.7 |
| 51 | 1680.2 | 1720.9 | +40.7 |
| 52 | 1703.3 | 1726.0 | +22.7 |
| 53 | 3012.8 | 3052.1 | +39.3 |
| 54 | 3061.7 | 3113.0 | +51.3 |
| 55 | 3125.6 | 3172.4 | +46.8 |
| 56 | 3173.6 | 3218.0 | +44.4 |
| 57 | 3176.4 | 3220.1 | +43.8 |
| 58 | 3184.5 | 3228.9 | +44.5 |
| 59 | 3195.5 | 3239.4 | +43.9 |
| 60 | 3197.2 | 3241.5 | +44.3 |
| 61 | 3208.0 | 3251.8 | +43.8 |
| 62 | 3556.0 | 3605.7 | +49.7 |
| 63 | 3649.4 | 3700.2 | +50.9 |
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 04:45:31 → 2026-10-07 05:49:51, 3859 s, peak 3.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest