naphthalene+NH2+OCH3 C11H11NO
B_863cdaad7a · SMILES COc1ccc2ccccc2c1N · InChIKey FAOJNWOJCPKVTM-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | 53.4 | 94.0 | +40.6 |
| 2 | 119.9 | 142.1 | +22.2 |
| 3 | 141.1 | 152.1 | +11.0 |
| 4 | 211.5 | 223.2 | +11.7 |
| 5 | 221.9 | 240.6 | +18.7 |
| 6 | 263.7 | 293.7 | +30.0 |
| 7 | 283.2 | 305.6 | +22.4 |
| 8 | 337.1 | 357.9 | +20.8 |
| 9 | 346.4 | 362.3 | +15.9 |
| 10 | 359.6 | 371.6 | +12.0 |
| 11 | 432.7 | 443.0 | +10.3 |
| 12 | 447.6 | 455.2 | +7.6 |
| 13 | 491.5 | 496.4 | +4.9 |
| 14 | 527.3 | 538.4 | +11.1 |
| 15 | 557.4 | 563.2 | +5.8 |
| 16 | 568.0 | 579.7 | +11.7 |
| 17 | 616.4 | 621.3 | +4.9 |
| 18 | 653.0 | 669.6 | +16.6 |
| 19 | 709.8 | 716.0 | +6.1 |
| 20 | 715.5 | 727.5 | +12.0 |
| 21 | 748.2 | 761.4 | +13.2 |
| 22 | 750.3 | 762.3 | +12.0 |
| 23 | 778.2 | 793.8 | +15.5 |
| 24 | 804.9 | 821.5 | +16.6 |
| 25 | 870.3 | 888.0 | +17.7 |
| 26 | 882.6 | 890.0 | +7.4 |
| 27 | 912.8 | 925.4 | +12.5 |
| 28 | 915.4 | 948.1 | +32.8 |
| 29 | 947.1 | 980.8 | +33.8 |
| 30 | 980.3 | 1012.4 | +32.1 |
| 31 | 1055.6 | 1063.5 | +8.0 |
| 32 | 1090.1 | 1104.4 | +14.4 |
| 33 | 1131.2 | 1142.5 | +11.3 |
| 34 | 1176.8 | 1157.4 | -19.5 |
| 35 | 1185.0 | 1189.8 | +4.8 |
| 36 | 1187.0 | 1198.9 | +11.9 |
| 37 | 1203.8 | 1209.3 | +5.5 |
| 38 | 1218.6 | 1230.9 | +12.3 |
| 39 | 1243.5 | 1240.3 | -3.2 |
| 40 | 1267.4 | 1276.9 | +9.4 |
| 41 | 1304.0 | 1313.7 | +9.7 |
| 42 | 1317.4 | 1328.7 | +11.3 |
| 43 | 1404.7 | 1388.7 | -16.0 |
| 44 | 1418.2 | 1421.5 | +3.3 |
| 45 | 1447.6 | 1459.5 | +11.9 |
| 46 | 1489.2 | 1502.8 | +13.6 |
| 47 | 1500.7 | 1514.2 | +13.6 |
| 48 | 1520.3 | 1536.3 | +16.0 |
| 49 | 1526.6 | 1543.6 | +16.9 |
| 50 | 1537.6 | 1550.9 | +13.3 |
| 51 | 1568.7 | 1596.0 | +27.3 |
| 52 | 1625.2 | 1655.3 | +30.1 |
| 53 | 1655.7 | 1682.5 | +26.8 |
| 54 | 1680.1 | 1707.4 | +27.3 |
| 55 | 1688.6 | 1727.7 | +39.1 |
| 56 | 3022.9 | 3059.2 | +36.2 |
| 57 | 3081.3 | 3129.7 | +48.4 |
| 58 | 3151.4 | 3194.9 | +43.5 |
| 59 | 3175.1 | 3219.0 | +44.0 |
| 60 | 3184.8 | 3228.9 | +44.2 |
| 61 | 3190.7 | 3234.6 | +43.9 |
| 62 | 3198.8 | 3243.2 | +44.4 |
| 63 | 3208.8 | 3252.9 | +44.0 |
| 64 | 3222.2 | 3267.3 | +45.2 |
| 65 | 3539.0 | 3589.2 | +50.2 |
| 66 | 3637.6 | 3688.9 | +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, 2026-10-06 21:09:48 → 2026-10-06 22:24:48, 4500 s, peak 4.37 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest