naphthalene+CHO+COOH+ C12H8O3
P3c_67a14c45e8 · SMILES O=C(O)C(=O)c1ccc2ccccc2c1 · InChIKey UQQMNAKUWQWIMD-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 | 17.4 | 55.2 | +37.8 |
| 2 | 28.0 | 80.1 | +52.1 |
| 3 | 78.3 | 100.6 | +22.3 |
| 4 | 140.3 | 150.0 | +9.7 |
| 5 | 171.6 | 179.8 | +8.2 |
| 6 | 224.4 | 242.4 | +18.1 |
| 7 | 236.6 | 243.9 | +7.4 |
| 8 | 298.1 | 304.4 | +6.3 |
| 9 | 370.8 | 376.7 | +5.9 |
| 10 | 372.8 | 387.7 | +14.9 |
| 11 | 411.5 | 429.3 | +17.8 |
| 12 | 430.1 | 436.4 | +6.3 |
| 13 | 432.3 | 438.6 | +6.3 |
| 14 | 498.0 | 495.3 | -2.7 |
| 15 | 504.9 | 514.5 | +9.6 |
| 16 | 567.4 | 569.1 | +1.8 |
| 17 | 585.0 | 597.8 | +12.8 |
| 18 | 599.5 | 599.4 | -0.1 |
| 19 | 629.9 | 630.8 | +0.9 |
| 20 | 681.7 | 704.7 | +23.1 |
| 21 | 690.9 | 716.8 | +25.8 |
| 22 | 740.0 | 747.4 | +7.4 |
| 23 | 766.3 | 775.2 | +8.9 |
| 24 | 785.3 | 793.1 | +7.8 |
| 25 | 800.5 | 819.7 | +19.2 |
| 26 | 846.1 | 855.1 | +9.1 |
| 27 | 864.3 | 883.8 | +19.6 |
| 28 | 910.6 | 930.9 | +20.2 |
| 29 | 948.0 | 953.6 | +5.6 |
| 30 | 971.9 | 991.3 | +19.3 |
| 31 | 992.3 | 1016.0 | +23.6 |
| 32 | 1019.1 | 1027.4 | +8.3 |
| 33 | 1020.5 | 1040.1 | +19.6 |
| 34 | 1027.8 | 1052.8 | +24.9 |
| 35 | 1064.0 | 1072.7 | +8.8 |
| 36 | 1125.2 | 1126.9 | +1.6 |
| 37 | 1149.7 | 1151.7 | +2.0 |
| 38 | 1172.5 | 1193.0 | +20.5 |
| 39 | 1206.4 | 1202.8 | -3.6 |
| 40 | 1231.0 | 1236.3 | +5.3 |
| 41 | 1252.9 | 1248.6 | -4.3 |
| 42 | 1279.7 | 1286.3 | +6.6 |
| 43 | 1311.9 | 1319.0 | +7.0 |
| 44 | 1383.4 | 1385.3 | +1.9 |
| 45 | 1419.0 | 1416.3 | -2.7 |
| 46 | 1423.0 | 1440.7 | +17.6 |
| 47 | 1427.5 | 1449.6 | +22.1 |
| 48 | 1466.3 | 1473.8 | +7.4 |
| 49 | 1513.8 | 1493.3 | -20.5 |
| 50 | 1528.2 | 1526.3 | -1.9 |
| 51 | 1557.2 | 1575.8 | +18.6 |
| 52 | 1581.2 | 1597.2 | +15.9 |
| 53 | 1625.8 | 1661.5 | +35.8 |
| 54 | 1790.7 | 1831.1 | +40.4 |
| 55 | 1826.5 | 1864.5 | +38.1 |
| 56 | 3212.8 | 3252.8 | +40.0 |
| 57 | 3214.9 | 3254.2 | +39.2 |
| 58 | 3216.1 | 3255.7 | +39.6 |
| 59 | 3220.9 | 3262.7 | +41.7 |
| 60 | 3228.8 | 3267.9 | +39.1 |
| 61 | 3238.9 | 3277.9 | +39.1 |
| 62 | 3262.7 | 3305.1 | +42.5 |
| 63 | 3671.6 | 3707.5 | +35.9 |
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, 2026-10-13 18:34:56 → 2026-10-13 21:13:30, 9513 s, peak 4.67 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest