naphthalene+ C10H8
P3c_01f3186607 · SMILES c1ccc2ccccc2c1 · InChIKey UFWIBTONFRDIAS-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)
48 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 | 158.1 | 166.4 | +8.4 |
| 2 | 183.9 | 198.5 | +14.6 |
| 3 | 357.2 | 359.4 | +2.2 |
| 4 | 377.1 | 383.9 | +6.8 |
| 5 | 428.2 | 428.8 | +0.6 |
| 6 | 441.3 | 452.2 | +10.9 |
| 7 | 472.7 | 453.2 | -19.5 |
| 8 | 515.5 | 518.0 | +2.5 |
| 9 | 563.0 | 573.4 | +10.4 |
| 10 | 609.1 | 601.6 | -7.4 |
| 11 | 741.7 | 745.7 | +4.0 |
| 12 | 755.0 | 762.6 | +7.6 |
| 13 | 777.4 | 784.2 | +6.8 |
| 14 | 779.5 | 792.4 | +12.9 |
| 15 | 808.8 | 812.7 | +3.9 |
| 16 | 877.2 | 891.8 | +14.6 |
| 17 | 941.0 | 945.3 | +4.3 |
| 18 | 941.3 | 954.5 | +13.2 |
| 19 | 977.5 | 998.4 | +20.9 |
| 20 | 1001.3 | 1022.2 | +20.9 |
| 21 | 1023.0 | 1049.4 | +26.4 |
| 22 | 1027.9 | 1051.2 | +23.3 |
| 23 | 1045.4 | 1054.4 | +9.0 |
| 24 | 1073.9 | 1082.4 | +8.6 |
| 25 | 1127.3 | 1123.8 | -3.5 |
| 26 | 1129.3 | 1134.4 | +5.1 |
| 27 | 1200.5 | 1188.5 | -12.0 |
| 28 | 1212.0 | 1211.3 | -0.7 |
| 29 | 1247.1 | 1230.6 | -16.6 |
| 30 | 1267.3 | 1254.0 | -13.2 |
| 31 | 1312.9 | 1319.0 | +6.1 |
| 32 | 1421.0 | 1417.6 | -3.4 |
| 33 | 1431.6 | 1441.1 | +9.5 |
| 34 | 1443.2 | 1448.0 | +4.8 |
| 35 | 1479.6 | 1476.7 | -3.0 |
| 36 | 1516.0 | 1493.7 | -22.3 |
| 37 | 1520.8 | 1523.1 | +2.3 |
| 38 | 1563.7 | 1586.1 | +22.4 |
| 39 | 1583.5 | 1588.0 | +4.6 |
| 40 | 1636.6 | 1669.4 | +32.8 |
| 41 | 3211.0 | 3251.3 | +40.3 |
| 42 | 3213.0 | 3251.7 | +38.6 |
| 43 | 3213.4 | 3253.7 | +40.3 |
| 44 | 3215.3 | 3254.5 | +39.2 |
| 45 | 3228.5 | 3267.6 | +39.1 |
| 46 | 3228.6 | 3267.7 | +39.1 |
| 47 | 3238.7 | 3277.8 | +39.1 |
| 48 | 3238.8 | 3277.9 | +39.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 04:43:53 → 2026-10-08 05:31:10, 2836 s, peak 2.69 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest