naphthalene+NH2+CN C11H8N2
B_256dabc116 · SMILES N#Cc1cc2ccccc2cc1N · InChIKey PAKLAEKJZIMMRL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 87.7 | 99.7 | +12.0 |
| 2 | 122.2 | 136.0 | +13.8 |
| 3 | 132.1 | 154.4 | +22.2 |
| 4 | 223.4 | 236.8 | +13.5 |
| 5 | 286.3 | 291.5 | +5.2 |
| 6 | 293.1 | 306.0 | +12.9 |
| 7 | 355.8 | 364.1 | +8.3 |
| 8 | 380.2 | 385.5 | +5.3 |
| 9 | 400.0 | 412.9 | +12.9 |
| 10 | 435.2 | 440.8 | +5.6 |
| 11 | 464.6 | 476.2 | +11.6 |
| 12 | 480.4 | 485.8 | +5.4 |
| 13 | 494.3 | 501.6 | +7.2 |
| 14 | 528.1 | 540.6 | +12.6 |
| 15 | 565.0 | 579.1 | +14.2 |
| 16 | 614.1 | 625.0 | +10.9 |
| 17 | 634.5 | 637.9 | +3.3 |
| 18 | 661.9 | 668.1 | +6.2 |
| 19 | 715.3 | 733.4 | +18.1 |
| 20 | 760.3 | 767.3 | +7.0 |
| 21 | 762.1 | 772.6 | +10.5 |
| 22 | 768.9 | 781.4 | +12.5 |
| 23 | 838.9 | 847.3 | +8.4 |
| 24 | 849.1 | 863.6 | +14.5 |
| 25 | 880.0 | 896.2 | +16.2 |
| 26 | 915.9 | 931.6 | +15.7 |
| 27 | 924.7 | 939.1 | +14.4 |
| 28 | 956.9 | 988.5 | +31.6 |
| 29 | 990.1 | 1019.3 | +29.2 |
| 30 | 1048.4 | 1058.5 | +10.1 |
| 31 | 1116.1 | 1125.2 | +9.1 |
| 32 | 1136.1 | 1148.3 | +12.1 |
| 33 | 1186.3 | 1173.1 | -13.2 |
| 34 | 1191.2 | 1197.3 | +6.1 |
| 35 | 1223.3 | 1221.7 | -1.6 |
| 36 | 1279.3 | 1284.0 | +4.7 |
| 37 | 1303.3 | 1311.0 | +7.7 |
| 38 | 1333.0 | 1331.9 | -1.0 |
| 39 | 1387.8 | 1390.7 | +2.9 |
| 40 | 1413.0 | 1409.4 | -3.6 |
| 41 | 1423.9 | 1429.7 | +5.7 |
| 42 | 1501.5 | 1521.0 | +19.6 |
| 43 | 1518.8 | 1535.0 | +16.2 |
| 44 | 1554.8 | 1582.8 | +28.0 |
| 45 | 1616.5 | 1647.5 | +31.0 |
| 46 | 1660.0 | 1685.2 | +25.2 |
| 47 | 1683.4 | 1710.0 | +26.6 |
| 48 | 1696.5 | 1734.4 | +37.9 |
| 49 | 2330.7 | 2370.5 | +39.8 |
| 50 | 3175.9 | 3220.4 | +44.5 |
| 51 | 3178.7 | 3221.7 | +43.0 |
| 52 | 3185.1 | 3228.6 | +43.4 |
| 53 | 3196.2 | 3239.3 | +43.1 |
| 54 | 3204.7 | 3247.8 | +43.1 |
| 55 | 3211.2 | 3253.8 | +42.7 |
| 56 | 3568.9 | 3614.9 | +46.0 |
| 57 | 3675.0 | 3722.9 | +47.9 |
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 21:22:16 → 2026-10-05 22:25:43, 3807 s, peak 3.86 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest