naphthalene+NH2+COOH+ C11H9NO2
P3c_20332edd59 · SMILES Nc1c(C(=O)O)ccc2ccccc12 · InChIKey VFFRLRQQWXGEBX-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 | 47.1 | 66.2 | +19.2 |
| 2 | 57.5 | 90.9 | +33.4 |
| 3 | 103.8 | 123.5 | +19.7 |
| 4 | 208.9 | 216.7 | +7.8 |
| 5 | 213.8 | 223.8 | +10.0 |
| 6 | 272.9 | 284.7 | +11.9 |
| 7 | 330.2 | 332.2 | +2.0 |
| 8 | 366.7 | 375.7 | +9.0 |
| 9 | 403.8 | 417.9 | +14.1 |
| 10 | 408.9 | 419.2 | +10.2 |
| 11 | 445.2 | 453.7 | +8.5 |
| 12 | 477.6 | 477.4 | -0.2 |
| 13 | 503.2 | 516.2 | +13.0 |
| 14 | 541.8 | 547.9 | +6.1 |
| 15 | 555.3 | 587.2 | +31.9 |
| 16 | 588.0 | 594.1 | +6.1 |
| 17 | 605.2 | 616.9 | +11.7 |
| 18 | 609.1 | 640.9 | +31.8 |
| 19 | 664.5 | 684.3 | +19.8 |
| 20 | 697.0 | 717.6 | +20.6 |
| 21 | 707.7 | 729.9 | +22.2 |
| 22 | 737.0 | 744.0 | +7.0 |
| 23 | 745.7 | 760.2 | +14.5 |
| 24 | 768.3 | 781.8 | +13.5 |
| 25 | 787.0 | 798.4 | +11.4 |
| 26 | 855.2 | 867.9 | +12.7 |
| 27 | 859.5 | 868.9 | +9.4 |
| 28 | 887.0 | 892.3 | +5.3 |
| 29 | 897.5 | 915.1 | +17.6 |
| 30 | 974.3 | 997.8 | +23.5 |
| 31 | 1004.8 | 1017.1 | +12.2 |
| 32 | 1022.6 | 1050.1 | +27.6 |
| 33 | 1071.0 | 1081.4 | +10.4 |
| 34 | 1095.0 | 1109.2 | +14.2 |
| 35 | 1133.0 | 1144.0 | +11.0 |
| 36 | 1165.0 | 1175.8 | +10.8 |
| 37 | 1177.7 | 1185.5 | +7.8 |
| 38 | 1211.0 | 1209.8 | -1.2 |
| 39 | 1216.6 | 1240.6 | +24.0 |
| 40 | 1262.9 | 1263.9 | +1.0 |
| 41 | 1306.9 | 1311.3 | +4.4 |
| 42 | 1332.2 | 1339.1 | +6.9 |
| 43 | 1353.3 | 1365.2 | +11.9 |
| 44 | 1392.0 | 1377.0 | -15.1 |
| 45 | 1427.9 | 1438.1 | +10.2 |
| 46 | 1469.6 | 1480.8 | +11.2 |
| 47 | 1500.3 | 1509.4 | +9.2 |
| 48 | 1508.4 | 1524.9 | +16.5 |
| 49 | 1548.7 | 1561.4 | +12.7 |
| 50 | 1583.6 | 1608.7 | +25.1 |
| 51 | 1616.0 | 1645.2 | +29.3 |
| 52 | 1624.2 | 1651.9 | +27.7 |
| 53 | 1701.5 | 1717.5 | +16.0 |
| 54 | 1839.9 | 1875.8 | +35.9 |
| 55 | 3202.2 | 3245.5 | +43.3 |
| 56 | 3213.4 | 3253.5 | +40.1 |
| 57 | 3220.2 | 3259.7 | +39.6 |
| 58 | 3224.9 | 3264.6 | +39.6 |
| 59 | 3236.7 | 3276.1 | +39.4 |
| 60 | 3241.2 | 3282.2 | +41.0 |
| 61 | 3500.3 | 3547.8 | +47.5 |
| 62 | 3665.6 | 3705.1 | +39.5 |
| 63 | 3670.3 | 3714.4 | +44.1 |
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 20:09:40 → 2026-10-10 22:30:32, 8451 s, peak 4.47 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest