naphthalene+NH2+OCH3+ C11H11NO
P3c_1f8e4687bd · SMILES COc1cccc2cc(N)ccc12 · InChIKey UNGLBCFJUFFUSY-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 | 78.8 | 98.4 | +19.5 |
| 2 | 126.6 | 136.4 | +9.8 |
| 3 | 134.0 | 144.2 | +10.2 |
| 4 | 185.3 | 191.9 | +6.6 |
| 5 | 210.3 | 212.5 | +2.3 |
| 6 | 262.5 | 272.2 | +9.7 |
| 7 | 281.0 | 290.0 | +9.0 |
| 8 | 311.0 | 316.8 | +5.8 |
| 9 | 347.3 | 349.6 | +2.3 |
| 10 | 411.5 | 425.0 | +13.5 |
| 11 | 417.9 | 453.6 | +35.6 |
| 12 | 453.8 | 482.6 | +28.8 |
| 13 | 483.9 | 486.1 | +2.2 |
| 14 | 492.0 | 500.0 | +8.1 |
| 15 | 516.8 | 523.5 | +6.7 |
| 16 | 522.1 | 555.0 | +32.9 |
| 17 | 593.8 | 593.7 | -0.0 |
| 18 | 605.3 | 617.1 | +11.9 |
| 19 | 644.4 | 655.0 | +10.6 |
| 20 | 728.7 | 730.9 | +2.2 |
| 21 | 729.7 | 736.0 | +6.3 |
| 22 | 735.8 | 739.1 | +3.3 |
| 23 | 791.1 | 801.7 | +10.6 |
| 24 | 843.3 | 848.1 | +4.8 |
| 25 | 844.3 | 853.1 | +8.8 |
| 26 | 861.5 | 878.4 | +16.8 |
| 27 | 909.1 | 924.6 | +15.4 |
| 28 | 956.9 | 958.4 | +1.5 |
| 29 | 987.8 | 998.9 | +11.1 |
| 30 | 990.8 | 1013.5 | +22.8 |
| 31 | 999.6 | 1028.4 | +28.8 |
| 32 | 1063.6 | 1076.3 | +12.7 |
| 33 | 1116.3 | 1122.2 | +6.0 |
| 34 | 1133.4 | 1142.9 | +9.5 |
| 35 | 1174.6 | 1178.5 | +3.9 |
| 36 | 1184.9 | 1179.7 | -5.2 |
| 37 | 1203.8 | 1192.2 | -11.6 |
| 38 | 1217.6 | 1215.8 | -1.7 |
| 39 | 1232.7 | 1228.3 | -4.4 |
| 40 | 1280.0 | 1276.2 | -3.9 |
| 41 | 1343.6 | 1342.3 | -1.3 |
| 42 | 1382.8 | 1370.6 | -12.1 |
| 43 | 1399.4 | 1401.0 | +1.6 |
| 44 | 1425.2 | 1436.3 | +11.0 |
| 45 | 1441.1 | 1449.0 | +8.0 |
| 46 | 1489.6 | 1495.9 | +6.3 |
| 47 | 1509.8 | 1518.4 | +8.6 |
| 48 | 1522.3 | 1527.9 | +5.6 |
| 49 | 1525.2 | 1533.1 | +7.9 |
| 50 | 1529.2 | 1544.5 | +15.2 |
| 51 | 1551.2 | 1557.6 | +6.4 |
| 52 | 1588.0 | 1595.7 | +7.7 |
| 53 | 1608.6 | 1627.8 | +19.3 |
| 54 | 1635.9 | 1659.0 | +23.1 |
| 55 | 1698.0 | 1711.9 | +13.9 |
| 56 | 3067.8 | 3100.5 | +32.7 |
| 57 | 3148.5 | 3192.9 | +44.4 |
| 58 | 3200.5 | 3241.8 | +41.3 |
| 59 | 3201.4 | 3243.3 | +41.9 |
| 60 | 3211.9 | 3253.1 | +41.2 |
| 61 | 3215.2 | 3255.2 | +39.9 |
| 62 | 3228.9 | 3269.3 | +40.3 |
| 63 | 3240.8 | 3283.0 | +42.3 |
| 64 | 3247.1 | 3288.6 | +41.5 |
| 65 | 3581.3 | 3620.9 | +39.6 |
| 66 | 3693.3 | 3738.7 | +45.3 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-10 17:44:30 → 2026-10-10 20:09:40, 8710 s, peak 4.32 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest