naphthalene+CN+SH C11H7NS
B_1d4cf70cdf · SMILES N#Cc1cccc2c(S)cccc12 · InChIKey KWECHGSJPQDWFB-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 | 66.6 | 80.2 | +13.6 |
| 2 | 132.1 | 149.0 | +16.9 |
| 3 | 159.6 | 177.6 | +18.0 |
| 4 | 170.5 | 193.2 | +22.7 |
| 5 | 189.5 | 226.7 | +37.2 |
| 6 | 230.1 | 242.3 | +12.2 |
| 7 | 242.0 | 297.1 | +55.0 |
| 8 | 370.7 | 378.9 | +8.3 |
| 9 | 393.8 | 410.3 | +16.5 |
| 10 | 404.7 | 418.9 | +14.1 |
| 11 | 460.3 | 465.6 | +5.3 |
| 12 | 478.1 | 489.2 | +11.1 |
| 13 | 511.1 | 518.5 | +7.5 |
| 14 | 522.0 | 533.9 | +11.9 |
| 15 | 572.8 | 580.5 | +7.6 |
| 16 | 593.8 | 607.1 | +13.3 |
| 17 | 625.0 | 636.1 | +11.1 |
| 18 | 664.5 | 679.2 | +14.7 |
| 19 | 754.1 | 763.1 | +9.0 |
| 20 | 788.1 | 794.8 | +6.7 |
| 21 | 815.4 | 827.4 | +12.0 |
| 22 | 818.4 | 828.0 | +9.6 |
| 23 | 837.5 | 854.9 | +17.4 |
| 24 | 867.8 | 876.5 | +8.8 |
| 25 | 922.9 | 945.0 | +22.1 |
| 26 | 937.5 | 960.7 | +23.3 |
| 27 | 947.0 | 974.0 | +27.0 |
| 28 | 991.5 | 1020.1 | +28.6 |
| 29 | 994.4 | 1023.3 | +28.8 |
| 30 | 1071.7 | 1080.6 | +8.9 |
| 31 | 1093.9 | 1102.1 | +8.2 |
| 32 | 1121.3 | 1133.1 | +11.8 |
| 33 | 1195.4 | 1189.9 | -5.5 |
| 34 | 1208.0 | 1206.6 | -1.4 |
| 35 | 1239.0 | 1238.5 | -0.5 |
| 36 | 1252.5 | 1249.8 | -2.7 |
| 37 | 1273.2 | 1285.2 | +12.1 |
| 38 | 1364.5 | 1353.4 | -11.1 |
| 39 | 1396.5 | 1403.6 | +7.0 |
| 40 | 1437.9 | 1445.6 | +7.7 |
| 41 | 1447.0 | 1459.5 | +12.5 |
| 42 | 1504.7 | 1521.9 | +17.2 |
| 43 | 1552.5 | 1583.5 | +31.0 |
| 44 | 1622.3 | 1658.8 | +36.5 |
| 45 | 1643.3 | 1670.4 | +27.2 |
| 46 | 1663.9 | 1707.1 | +43.2 |
| 47 | 2340.4 | 2381.0 | +40.6 |
| 48 | 2653.9 | 2702.2 | +48.3 |
| 49 | 3199.1 | 3241.4 | +42.3 |
| 50 | 3203.6 | 3245.9 | +42.3 |
| 51 | 3213.7 | 3256.4 | +42.7 |
| 52 | 3220.8 | 3263.2 | +42.4 |
| 53 | 3221.1 | 3263.4 | +42.3 |
| 54 | 3228.8 | 3273.1 | +44.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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-hel1-18, 2026-09-28 09:21:43 → 2026-09-28 10:08:24, 2801 s, peak 4.08 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest