naphthalene+NH2+ethynyl C12H9N
B_5a5ce9e235 · SMILES C#Cc1ccc(N)c2ccccc12 · InChIKey VRPMGUALLSTNQM-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 | 93.2 | 110.1 | +16.8 |
| 2 | 131.4 | 139.8 | +8.4 |
| 3 | 139.5 | 156.6 | +17.1 |
| 4 | 181.0 | 197.6 | +16.6 |
| 5 | 279.7 | 291.9 | +12.2 |
| 6 | 285.5 | 297.2 | +11.7 |
| 7 | 345.5 | 375.1 | +29.6 |
| 8 | 415.9 | 422.1 | +6.3 |
| 9 | 420.0 | 432.9 | +12.9 |
| 10 | 423.8 | 435.0 | +11.2 |
| 11 | 468.2 | 480.1 | +11.9 |
| 12 | 489.8 | 494.4 | +4.6 |
| 13 | 492.8 | 510.9 | +18.1 |
| 14 | 517.5 | 549.3 | +31.8 |
| 15 | 544.8 | 609.1 | +64.3 |
| 16 | 604.1 | 614.1 | +10.0 |
| 17 | 614.1 | 626.5 | +12.4 |
| 18 | 633.7 | 653.2 | +19.5 |
| 19 | 642.6 | 681.9 | +39.3 |
| 20 | 667.7 | 684.9 | +17.2 |
| 21 | 704.2 | 711.2 | +7.0 |
| 22 | 749.1 | 756.3 | +7.1 |
| 23 | 778.3 | 788.6 | +10.3 |
| 24 | 790.7 | 807.4 | +16.7 |
| 25 | 809.2 | 814.8 | +5.6 |
| 26 | 834.4 | 857.2 | +22.8 |
| 27 | 879.1 | 898.5 | +19.4 |
| 28 | 934.2 | 958.9 | +24.7 |
| 29 | 952.1 | 980.6 | +28.5 |
| 30 | 992.1 | 1024.9 | +32.8 |
| 31 | 1026.2 | 1038.3 | +12.1 |
| 32 | 1064.8 | 1076.0 | +11.2 |
| 33 | 1068.6 | 1079.1 | +10.4 |
| 34 | 1153.1 | 1150.0 | -3.1 |
| 35 | 1189.7 | 1189.8 | +0.1 |
| 36 | 1198.1 | 1204.5 | +6.4 |
| 37 | 1204.8 | 1212.7 | +7.9 |
| 38 | 1262.6 | 1264.3 | +1.7 |
| 39 | 1288.3 | 1288.1 | -0.1 |
| 40 | 1325.4 | 1327.0 | +1.6 |
| 41 | 1387.2 | 1389.3 | +2.0 |
| 42 | 1406.8 | 1413.9 | +7.0 |
| 43 | 1440.0 | 1453.5 | +13.5 |
| 44 | 1488.3 | 1496.7 | +8.4 |
| 45 | 1507.5 | 1530.3 | +22.7 |
| 46 | 1569.8 | 1598.2 | +28.5 |
| 47 | 1633.2 | 1660.7 | +27.5 |
| 48 | 1636.9 | 1669.7 | +32.8 |
| 49 | 1674.6 | 1715.1 | +40.5 |
| 50 | 1698.7 | 1720.1 | +21.4 |
| 51 | 2211.9 | 2250.2 | +38.3 |
| 52 | 3176.9 | 3220.8 | +44.0 |
| 53 | 3184.3 | 3227.8 | +43.5 |
| 54 | 3195.5 | 3239.8 | +44.3 |
| 55 | 3207.9 | 3252.2 | +44.3 |
| 56 | 3210.7 | 3253.7 | +43.0 |
| 57 | 3216.9 | 3260.5 | +43.6 |
| 58 | 3495.6 | 3530.6 | +35.0 |
| 59 | 3549.3 | 3598.7 | +49.4 |
| 60 | 3644.7 | 3695.6 | +50.8 |
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 10:07:36 → 2026-10-06 11:21:32, 4436 s, peak 4.1 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest