1-methylnaphthalene C11H10
A_ea73419366 · SMILES Cc1cccc2ccccc12 · InChIKey QPUYECUOLPXSFR-UHFFFAOYSA-N
Cheap level done analytic check agrees
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 | 135.3 | 142.2 | +6.9 |
| 2 | 171.0 | 187.2 | +16.2 |
| 3 | 190.5 | 210.3 | +19.8 |
| 4 | 251.1 | 254.3 | +3.3 |
| 5 | 281.4 | 284.7 | +3.3 |
| 6 | 420.4 | 431.7 | +11.3 |
| 7 | 441.9 | 446.6 | +4.7 |
| 8 | 482.1 | 487.2 | +5.0 |
| 9 | 484.3 | 492.2 | +7.9 |
| 10 | 520.3 | 523.6 | +3.3 |
| 11 | 548.8 | 557.0 | +8.3 |
| 12 | 578.5 | 581.9 | +3.4 |
| 13 | 637.6 | 651.6 | +14.0 |
| 14 | 714.8 | 722.1 | +7.3 |
| 15 | 748.6 | 756.5 | +7.9 |
| 16 | 792.1 | 805.6 | +13.5 |
| 17 | 804.2 | 808.3 | +4.1 |
| 18 | 812.1 | 823.5 | +11.5 |
| 19 | 873.4 | 881.5 | +8.1 |
| 20 | 876.0 | 894.2 | +18.3 |
| 21 | 912.0 | 933.4 | +21.4 |
| 22 | 953.5 | 985.1 | +31.6 |
| 23 | 973.4 | 1002.6 | +29.2 |
| 24 | 989.0 | 1008.6 | +19.6 |
| 25 | 1002.4 | 1018.9 | +16.5 |
| 26 | 1054.4 | 1059.0 | +4.6 |
| 27 | 1077.8 | 1083.8 | +6.1 |
| 28 | 1086.0 | 1093.1 | +7.1 |
| 29 | 1110.1 | 1113.1 | +2.9 |
| 30 | 1178.5 | 1172.3 | -6.2 |
| 31 | 1196.0 | 1190.9 | -5.1 |
| 32 | 1199.6 | 1199.9 | +0.3 |
| 33 | 1249.0 | 1240.7 | -8.3 |
| 34 | 1274.3 | 1281.1 | +6.8 |
| 35 | 1299.9 | 1307.7 | +7.8 |
| 36 | 1393.8 | 1381.2 | -12.6 |
| 37 | 1411.0 | 1418.6 | +7.6 |
| 38 | 1440.2 | 1442.8 | +2.6 |
| 39 | 1444.3 | 1456.1 | +11.8 |
| 40 | 1485.5 | 1494.0 | +8.6 |
| 41 | 1510.3 | 1519.4 | +9.2 |
| 42 | 1514.9 | 1526.4 | +11.5 |
| 43 | 1532.8 | 1540.8 | +8.1 |
| 44 | 1566.7 | 1594.7 | +28.0 |
| 45 | 1637.2 | 1671.2 | +34.0 |
| 46 | 1659.0 | 1684.0 | +25.0 |
| 47 | 1682.2 | 1726.4 | +44.2 |
| 48 | 3039.1 | 3075.6 | +36.5 |
| 49 | 3088.2 | 3139.6 | +51.4 |
| 50 | 3126.9 | 3174.5 | +47.5 |
| 51 | 3174.7 | 3218.7 | +44.0 |
| 52 | 3176.7 | 3220.0 | +43.3 |
| 53 | 3182.9 | 3226.7 | +43.8 |
| 54 | 3187.0 | 3230.4 | +43.3 |
| 55 | 3201.9 | 3245.2 | +43.3 |
| 56 | 3202.8 | 3245.9 | +43.1 |
| 57 | 3213.3 | 3256.8 | +43.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-19 09:12:57 → 2026-09-19 09:49:38, 2201 s, peak 3.6 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest