naphthalene+NH2 C10H9N
B_519351d19c · SMILES Nc1ccc2ccccc2c1 · InChIKey JBIJLHTVPXGSAM-UHFFFAOYSA-N
Cheap level done
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 | 193.9 | +10.2 |
| 3 | 280.9 | 288.4 | +7.5 |
| 4 | 293.8 | 304.5 | +10.7 |
| 5 | 301.8 | 322.6 | +20.8 |
| 6 | 407.8 | 420.3 | +12.5 |
| 7 | 422.3 | 427.7 | +5.3 |
| 8 | 464.8 | 468.5 | +3.7 |
| 9 | 483.6 | 489.8 | +6.2 |
| 10 | 530.3 | 534.2 | +3.9 |
| 11 | 538.9 | 551.6 | +12.8 |
| 12 | 615.2 | 629.3 | +14.1 |
| 13 | 638.4 | 642.8 | +4.3 |
| 14 | 664.2 | 677.4 | +13.2 |
| 15 | 735.3 | 739.8 | +4.6 |
| 16 | 761.3 | 773.3 | +12.0 |
| 17 | 770.3 | 785.0 | +14.7 |
| 18 | 783.6 | 791.3 | +7.7 |
| 19 | 821.4 | 839.2 | +17.9 |
| 20 | 849.3 | 868.2 | +18.8 |
| 21 | 882.4 | 902.4 | +20.0 |
| 22 | 914.9 | 922.3 | +7.3 |
| 23 | 942.5 | 974.8 | +32.3 |
| 24 | 954.8 | 982.3 | +27.5 |
| 25 | 974.2 | 988.8 | +14.6 |
| 26 | 982.0 | 1013.5 | +31.5 |
| 27 | 1051.3 | 1059.3 | +7.9 |
| 28 | 1128.0 | 1133.4 | +5.5 |
| 29 | 1156.0 | 1160.7 | +4.7 |
| 30 | 1186.2 | 1169.9 | -16.3 |
| 31 | 1190.4 | 1190.1 | -0.3 |
| 32 | 1222.3 | 1219.7 | -2.6 |
| 33 | 1263.4 | 1264.0 | +0.7 |
| 34 | 1298.0 | 1303.6 | +5.5 |
| 35 | 1326.0 | 1326.8 | +0.8 |
| 36 | 1412.0 | 1405.8 | -6.2 |
| 37 | 1421.6 | 1427.0 | +5.4 |
| 38 | 1431.3 | 1431.3 | -0.0 |
| 39 | 1500.5 | 1515.0 | +14.5 |
| 40 | 1525.4 | 1540.2 | +14.7 |
| 41 | 1570.3 | 1597.4 | +27.1 |
| 42 | 1628.5 | 1660.2 | +31.7 |
| 43 | 1665.5 | 1690.1 | +24.6 |
| 44 | 1685.9 | 1712.3 | +26.4 |
| 45 | 1699.0 | 1737.0 | +37.9 |
| 46 | 3166.8 | 3211.8 | +45.1 |
| 47 | 3170.9 | 3215.4 | +44.5 |
| 48 | 3172.8 | 3216.4 | +43.6 |
| 49 | 3176.8 | 3220.8 | +44.0 |
| 50 | 3190.2 | 3234.1 | +43.9 |
| 51 | 3191.6 | 3235.0 | +43.4 |
| 52 | 3205.9 | 3248.9 | +43.0 |
| 53 | 3546.7 | 3595.2 | +48.4 |
| 54 | 3645.3 | 3695.2 | +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, 2026-10-06 05:00:38 → 2026-10-06 05:41:06, 2427 s, peak 3.18 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest