naphthalene+NH2+CHO C11H9NO
B_3647bbc973 · SMILES Nc1c(C=O)ccc2ccccc12 · InChIKey NZGWBDGBNINXJY-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 | 83.1 | 92.2 | +9.1 |
| 2 | 100.6 | 122.4 | +21.8 |
| 3 | 199.7 | 220.0 | +20.2 |
| 4 | 231.7 | 240.2 | +8.6 |
| 5 | 233.1 | 259.9 | +26.8 |
| 6 | 257.0 | 277.3 | +20.3 |
| 7 | 326.1 | 329.6 | +3.4 |
| 8 | 362.6 | 371.6 | +9.0 |
| 9 | 393.6 | 402.4 | +8.8 |
| 10 | 433.1 | 443.3 | +10.2 |
| 11 | 479.4 | 486.7 | +7.3 |
| 12 | 497.9 | 507.9 | +9.9 |
| 13 | 509.7 | 516.9 | +7.2 |
| 14 | 571.4 | 575.6 | +4.1 |
| 15 | 583.6 | 595.7 | +12.0 |
| 16 | 631.5 | 636.0 | +4.5 |
| 17 | 672.0 | 686.4 | +14.3 |
| 18 | 710.0 | 720.7 | +10.7 |
| 19 | 714.8 | 729.0 | +14.1 |
| 20 | 749.3 | 757.4 | +8.1 |
| 21 | 770.6 | 776.7 | +6.1 |
| 22 | 799.1 | 813.9 | +14.8 |
| 23 | 810.6 | 822.1 | +11.5 |
| 24 | 876.3 | 894.5 | +18.3 |
| 25 | 892.2 | 900.5 | +8.3 |
| 26 | 937.3 | 953.2 | +15.9 |
| 27 | 940.5 | 971.8 | +31.3 |
| 28 | 953.1 | 982.9 | +29.8 |
| 29 | 988.1 | 1017.6 | +29.6 |
| 30 | 1019.3 | 1041.4 | +22.2 |
| 31 | 1064.0 | 1070.8 | +6.8 |
| 32 | 1132.8 | 1137.6 | +4.9 |
| 33 | 1183.4 | 1170.9 | -12.4 |
| 34 | 1187.3 | 1194.3 | +7.1 |
| 35 | 1197.7 | 1199.6 | +2.0 |
| 36 | 1238.7 | 1236.2 | -2.5 |
| 37 | 1253.6 | 1258.0 | +4.4 |
| 38 | 1283.5 | 1287.5 | +4.0 |
| 39 | 1321.9 | 1330.7 | +8.8 |
| 40 | 1387.7 | 1377.3 | -10.5 |
| 41 | 1435.8 | 1443.2 | +7.4 |
| 42 | 1444.5 | 1448.8 | +4.3 |
| 43 | 1466.0 | 1474.8 | +8.8 |
| 44 | 1474.6 | 1487.1 | +12.5 |
| 45 | 1508.0 | 1516.9 | +8.9 |
| 46 | 1555.3 | 1578.8 | +23.5 |
| 47 | 1598.6 | 1629.1 | +30.5 |
| 48 | 1661.5 | 1687.8 | +26.3 |
| 49 | 1669.0 | 1701.5 | +32.6 |
| 50 | 1679.2 | 1716.2 | +37.0 |
| 51 | 1740.6 | 1768.3 | +27.7 |
| 52 | 2935.3 | 2985.4 | +50.1 |
| 53 | 3175.8 | 3219.8 | +43.9 |
| 54 | 3181.3 | 3224.9 | +43.5 |
| 55 | 3186.5 | 3231.5 | +45.0 |
| 56 | 3198.7 | 3242.4 | +43.7 |
| 57 | 3201.9 | 3244.9 | +43.0 |
| 58 | 3211.9 | 3254.8 | +42.9 |
| 59 | 3467.4 | 3521.4 | +54.0 |
| 60 | 3702.0 | 3751.5 | +49.5 |
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 23:18:12 → 2026-10-06 00:25:01, 4008 s, peak 4.03 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest