naphthalene+NH2+CHO C11H9NO
B_056f1c70fa · SMILES Nc1cccc2cc(C=O)ccc12 · InChIKey ISRIMDGAOBQFEL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 78.3 | 93.2 | +15.0 |
| 2 | 138.0 | 154.2 | +16.3 |
| 3 | 163.8 | 173.7 | +9.8 |
| 4 | 171.0 | 184.8 | +13.8 |
| 5 | 256.4 | 262.4 | +6.0 |
| 6 | 270.0 | 275.6 | +5.6 |
| 7 | 288.7 | 294.1 | +5.4 |
| 8 | 326.7 | 327.3 | +0.5 |
| 9 | 429.9 | 436.1 | +6.2 |
| 10 | 436.5 | 445.3 | +8.8 |
| 11 | 461.5 | 468.0 | +6.5 |
| 12 | 492.4 | 497.5 | +5.1 |
| 13 | 499.5 | 511.8 | +12.3 |
| 14 | 575.1 | 579.4 | +4.3 |
| 15 | 591.1 | 600.9 | +9.8 |
| 16 | 610.5 | 615.2 | +4.7 |
| 17 | 638.9 | 654.0 | +15.1 |
| 18 | 688.2 | 699.0 | +10.8 |
| 19 | 736.5 | 743.7 | +7.2 |
| 20 | 750.5 | 757.5 | +6.9 |
| 21 | 756.9 | 768.9 | +11.9 |
| 22 | 804.5 | 820.9 | +16.4 |
| 23 | 834.1 | 850.3 | +16.2 |
| 24 | 868.1 | 876.5 | +8.4 |
| 25 | 875.3 | 896.5 | +21.2 |
| 26 | 942.5 | 956.3 | +13.8 |
| 27 | 956.2 | 988.2 | +32.0 |
| 28 | 966.6 | 999.3 | +32.7 |
| 29 | 989.0 | 1002.8 | +13.7 |
| 30 | 1033.8 | 1049.5 | +15.7 |
| 31 | 1047.2 | 1059.2 | +12.0 |
| 32 | 1114.8 | 1124.0 | +9.2 |
| 33 | 1155.9 | 1145.6 | -10.3 |
| 34 | 1181.0 | 1189.0 | +8.0 |
| 35 | 1195.4 | 1203.0 | +7.5 |
| 36 | 1212.9 | 1220.5 | +7.7 |
| 37 | 1256.7 | 1245.5 | -11.3 |
| 38 | 1290.6 | 1296.9 | +6.3 |
| 39 | 1325.5 | 1330.8 | +5.2 |
| 40 | 1397.0 | 1393.9 | -3.0 |
| 41 | 1415.6 | 1421.1 | +5.5 |
| 42 | 1422.9 | 1426.9 | +4.0 |
| 43 | 1452.9 | 1457.5 | +4.6 |
| 44 | 1490.6 | 1506.4 | +15.8 |
| 45 | 1513.5 | 1530.3 | +16.8 |
| 46 | 1567.6 | 1596.1 | +28.5 |
| 47 | 1630.9 | 1661.8 | +30.8 |
| 48 | 1650.0 | 1677.2 | +27.2 |
| 49 | 1672.2 | 1715.0 | +42.8 |
| 50 | 1700.0 | 1723.3 | +23.3 |
| 51 | 1798.5 | 1831.1 | +32.6 |
| 52 | 2903.1 | 2954.0 | +50.8 |
| 53 | 3174.2 | 3217.8 | +43.6 |
| 54 | 3180.3 | 3224.1 | +43.8 |
| 55 | 3192.1 | 3235.1 | +43.0 |
| 56 | 3203.6 | 3247.4 | +43.8 |
| 57 | 3207.4 | 3251.6 | +44.3 |
| 58 | 3209.8 | 3253.3 | +43.6 |
| 59 | 3541.4 | 3590.4 | +49.0 |
| 60 | 3634.8 | 3685.5 | +50.7 |
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, 2026-10-05 13:04:55 → 2026-10-05 14:10:56, 3961 s, peak 3.99 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest