naphthalene+NH2+CHO C11H9NO
B_83267b6b89 · SMILES Nc1ccc(C=O)c2ccccc12 · InChIKey OUHCNTXWXXCLOM-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 | 83.4 | 104.3 | +20.8 |
| 2 | 126.8 | 135.2 | +8.4 |
| 3 | 186.7 | 198.7 | +12.1 |
| 4 | 201.1 | 211.2 | +10.1 |
| 5 | 223.3 | 232.6 | +9.3 |
| 6 | 299.3 | 306.8 | +7.5 |
| 7 | 358.3 | 361.0 | +2.7 |
| 8 | 373.4 | 380.2 | +6.8 |
| 9 | 380.8 | 394.4 | +13.6 |
| 10 | 430.1 | 440.7 | +10.6 |
| 11 | 482.0 | 489.9 | +7.9 |
| 12 | 487.7 | 495.9 | +8.2 |
| 13 | 494.1 | 501.7 | +7.6 |
| 14 | 544.9 | 549.7 | +4.8 |
| 15 | 561.5 | 569.9 | +8.4 |
| 16 | 607.7 | 615.4 | +7.7 |
| 17 | 645.0 | 650.2 | +5.3 |
| 18 | 662.4 | 674.5 | +12.2 |
| 19 | 715.0 | 721.9 | +6.9 |
| 20 | 772.7 | 785.9 | +13.2 |
| 21 | 796.5 | 803.1 | +6.6 |
| 22 | 799.5 | 809.7 | +10.1 |
| 23 | 808.8 | 816.4 | +7.6 |
| 24 | 828.7 | 843.5 | +14.8 |
| 25 | 887.5 | 902.7 | +15.2 |
| 26 | 937.6 | 966.9 | +29.3 |
| 27 | 957.9 | 990.9 | +33.0 |
| 28 | 1015.0 | 1036.7 | +21.7 |
| 29 | 1019.2 | 1039.7 | +20.5 |
| 30 | 1048.5 | 1059.1 | +10.6 |
| 31 | 1071.2 | 1079.3 | +8.1 |
| 32 | 1083.1 | 1094.5 | +11.4 |
| 33 | 1152.2 | 1152.4 | +0.3 |
| 34 | 1193.8 | 1193.9 | +0.1 |
| 35 | 1204.1 | 1211.0 | +7.0 |
| 36 | 1208.7 | 1218.4 | +9.7 |
| 37 | 1252.5 | 1264.4 | +11.9 |
| 38 | 1301.2 | 1298.0 | -3.2 |
| 39 | 1328.9 | 1325.6 | -3.3 |
| 40 | 1391.8 | 1393.6 | +1.8 |
| 41 | 1416.8 | 1420.0 | +3.3 |
| 42 | 1442.2 | 1457.6 | +15.5 |
| 43 | 1470.1 | 1474.7 | +4.6 |
| 44 | 1493.0 | 1502.3 | +9.2 |
| 45 | 1511.9 | 1534.5 | +22.6 |
| 46 | 1572.6 | 1598.4 | +25.8 |
| 47 | 1628.4 | 1654.4 | +26.0 |
| 48 | 1638.8 | 1667.5 | +28.8 |
| 49 | 1673.6 | 1714.0 | +40.4 |
| 50 | 1698.9 | 1715.8 | +16.9 |
| 51 | 1773.1 | 1805.4 | +32.4 |
| 52 | 2885.9 | 2938.2 | +52.3 |
| 53 | 3172.4 | 3216.5 | +44.1 |
| 54 | 3184.5 | 3228.4 | +43.9 |
| 55 | 3188.5 | 3232.9 | +44.4 |
| 56 | 3195.3 | 3240.0 | +44.7 |
| 57 | 3208.9 | 3253.0 | +44.0 |
| 58 | 3256.4 | 3302.1 | +45.7 |
| 59 | 3571.2 | 3619.1 | +47.9 |
| 60 | 3669.8 | 3719.5 | +49.7 |
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, 2026-10-06 20:00:41 → 2026-10-06 21:09:48, 4146 s, peak 4.07 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest