naphthalene+NH2+vinyl C12H11N
B_6c1f2b1966 · SMILES C=Cc1cc(N)c2ccccc2c1 · InChIKey GRGBPRJBNOKDMO-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | -6.4 | 70.8 | +77.1 |
| 2 | 108.3 | 114.1 | +5.8 |
| 3 | 156.6 | 164.7 | +8.1 |
| 4 | 179.9 | 185.7 | +5.8 |
| 5 | 213.8 | 221.4 | +7.7 |
| 6 | 280.3 | 288.7 | +8.4 |
| 7 | 287.8 | 294.4 | +6.6 |
| 8 | 332.5 | 348.4 | +15.9 |
| 9 | 375.0 | 379.5 | +4.5 |
| 10 | 439.1 | 448.8 | +9.7 |
| 11 | 449.3 | 454.8 | +5.5 |
| 12 | 498.6 | 506.6 | +8.0 |
| 13 | 504.9 | 510.9 | +6.0 |
| 14 | 551.5 | 559.1 | +7.6 |
| 15 | 564.2 | 571.1 | +6.9 |
| 16 | 590.4 | 594.6 | +4.1 |
| 17 | 626.4 | 640.3 | +13.9 |
| 18 | 654.5 | 660.1 | +5.7 |
| 19 | 704.9 | 715.8 | +10.9 |
| 20 | 738.6 | 747.8 | +9.2 |
| 21 | 757.8 | 765.8 | +8.0 |
| 22 | 759.2 | 773.7 | +14.5 |
| 23 | 788.4 | 802.7 | +14.3 |
| 24 | 847.6 | 868.0 | +20.4 |
| 25 | 864.5 | 888.4 | +23.9 |
| 26 | 880.9 | 898.4 | +17.5 |
| 27 | 891.2 | 902.9 | +11.7 |
| 28 | 920.3 | 958.1 | +37.9 |
| 29 | 947.6 | 980.9 | +33.3 |
| 30 | 973.5 | 982.9 | +9.4 |
| 31 | 983.7 | 1016.0 | +32.3 |
| 32 | 1033.8 | 1047.5 | +13.7 |
| 33 | 1058.3 | 1067.3 | +9.0 |
| 34 | 1081.1 | 1086.7 | +5.5 |
| 35 | 1092.9 | 1102.0 | +9.0 |
| 36 | 1149.7 | 1150.5 | +0.8 |
| 37 | 1172.8 | 1167.3 | -5.5 |
| 38 | 1199.2 | 1202.9 | +3.7 |
| 39 | 1207.9 | 1215.3 | +7.3 |
| 40 | 1265.1 | 1255.8 | -9.3 |
| 41 | 1284.1 | 1288.5 | +4.4 |
| 42 | 1335.6 | 1335.4 | -0.3 |
| 43 | 1352.6 | 1355.6 | +3.0 |
| 44 | 1405.8 | 1407.5 | +1.7 |
| 45 | 1418.5 | 1423.8 | +5.3 |
| 46 | 1443.6 | 1446.8 | +3.2 |
| 47 | 1474.4 | 1486.0 | +11.5 |
| 48 | 1488.3 | 1500.8 | +12.4 |
| 49 | 1513.8 | 1530.9 | +17.1 |
| 50 | 1563.8 | 1591.5 | +27.7 |
| 51 | 1626.8 | 1657.9 | +31.1 |
| 52 | 1654.6 | 1681.7 | +27.1 |
| 53 | 1678.2 | 1714.8 | +36.6 |
| 54 | 1698.7 | 1729.4 | +30.7 |
| 55 | 1713.9 | 1745.7 | +31.9 |
| 56 | 3146.5 | 3190.8 | +44.3 |
| 57 | 3163.9 | 3208.8 | +44.8 |
| 58 | 3170.8 | 3211.2 | +40.4 |
| 59 | 3177.6 | 3221.3 | +43.7 |
| 60 | 3187.1 | 3231.3 | +44.2 |
| 61 | 3195.6 | 3240.3 | +44.7 |
| 62 | 3199.0 | 3243.2 | +44.2 |
| 63 | 3209.7 | 3253.4 | +43.8 |
| 64 | 3247.9 | 3292.5 | +44.6 |
| 65 | 3537.7 | 3587.3 | +49.6 |
| 66 | 3631.3 | 3682.5 | +51.2 |
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 17:53:12 → 2026-10-06 19:10:39, 4646 s, peak 4.34 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest