naphthalene+OH+CN C11H7NO
B_0da4a5aea1 · SMILES N#Cc1ccc2cc(O)ccc2c1 · InChIKey WKTNIBWKHNIPQR-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)
54 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 | 71.0 | 86.1 | +15.1 |
| 2 | 130.0 | 150.7 | +20.7 |
| 3 | 172.4 | 188.8 | +16.5 |
| 4 | 183.9 | 191.9 | +8.0 |
| 5 | 290.1 | 301.8 | +11.6 |
| 6 | 313.1 | 330.8 | +17.7 |
| 7 | 367.9 | 373.5 | +5.6 |
| 8 | 401.5 | 421.8 | +20.4 |
| 9 | 412.6 | 456.5 | +43.8 |
| 10 | 445.8 | 467.6 | +21.8 |
| 11 | 482.4 | 493.4 | +11.1 |
| 12 | 492.1 | 510.0 | +17.9 |
| 13 | 529.0 | 533.2 | +4.3 |
| 14 | 565.3 | 569.1 | +3.8 |
| 15 | 577.0 | 592.1 | +15.1 |
| 16 | 598.0 | 608.3 | +10.3 |
| 17 | 675.2 | 690.3 | +15.1 |
| 18 | 687.0 | 690.8 | +3.8 |
| 19 | 762.8 | 774.1 | +11.3 |
| 20 | 766.7 | 779.9 | +13.2 |
| 21 | 814.6 | 833.3 | +18.7 |
| 22 | 832.8 | 845.2 | +12.4 |
| 23 | 848.0 | 857.0 | +9.0 |
| 24 | 862.5 | 882.9 | +20.4 |
| 25 | 918.7 | 946.9 | +28.2 |
| 26 | 957.7 | 967.0 | +9.3 |
| 27 | 970.0 | 997.9 | +28.0 |
| 28 | 972.4 | 1000.0 | +27.6 |
| 29 | 989.3 | 1001.3 | +11.9 |
| 30 | 1150.8 | 1153.7 | +2.9 |
| 31 | 1180.9 | 1179.2 | -1.7 |
| 32 | 1192.5 | 1189.8 | -2.8 |
| 33 | 1208.3 | 1214.1 | +5.9 |
| 34 | 1221.7 | 1244.6 | +22.9 |
| 35 | 1278.6 | 1280.1 | +1.5 |
| 36 | 1302.5 | 1312.5 | +10.0 |
| 37 | 1335.4 | 1339.2 | +3.8 |
| 38 | 1384.7 | 1392.4 | +7.8 |
| 39 | 1421.2 | 1421.6 | +0.4 |
| 40 | 1436.6 | 1438.3 | +1.7 |
| 41 | 1474.1 | 1494.1 | +20.1 |
| 42 | 1530.4 | 1549.9 | +19.5 |
| 43 | 1566.0 | 1593.9 | +27.8 |
| 44 | 1627.0 | 1659.2 | +32.2 |
| 45 | 1664.2 | 1695.0 | +30.9 |
| 46 | 1684.8 | 1729.4 | +44.6 |
| 47 | 2344.0 | 2384.0 | +40.0 |
| 48 | 3168.7 | 3213.0 | +44.3 |
| 49 | 3190.1 | 3233.2 | +43.1 |
| 50 | 3193.0 | 3236.0 | +43.0 |
| 51 | 3205.5 | 3248.3 | +42.8 |
| 52 | 3220.3 | 3262.3 | +42.1 |
| 53 | 3223.1 | 3265.3 | +42.3 |
| 54 | 3744.1 | 3783.1 | +39.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-14, 2026-09-27 15:19:37 → 2026-09-27 16:08:16, 2919 s, peak 3.98 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest