naphthalene+Cl+NO2 C10H6ClNO2
B_1dd43ca7cd · SMILES O=[N+]([O-])c1ccc2cc(Cl)ccc2c1 · InChIKey ZPFNCCOUGPMGHT-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 | 57.6 | 73.6 | +16.0 |
| 2 | 61.8 | 122.7 | +60.9 |
| 3 | 153.1 | 166.2 | +13.0 |
| 4 | 169.1 | 185.7 | +16.6 |
| 5 | 189.4 | 193.2 | +3.8 |
| 6 | 244.1 | 252.5 | +8.4 |
| 7 | 307.6 | 315.8 | +8.2 |
| 8 | 320.7 | 337.6 | +16.9 |
| 9 | 407.9 | 416.9 | +9.1 |
| 10 | 409.0 | 421.1 | +12.1 |
| 11 | 449.5 | 456.1 | +6.6 |
| 12 | 489.5 | 496.7 | +7.2 |
| 13 | 528.5 | 533.1 | +4.6 |
| 14 | 528.9 | 540.3 | +11.3 |
| 15 | 547.1 | 555.2 | +8.1 |
| 16 | 636.8 | 655.0 | +18.3 |
| 17 | 656.1 | 660.1 | +4.0 |
| 18 | 685.6 | 694.9 | +9.3 |
| 19 | 747.1 | 766.9 | +19.8 |
| 20 | 768.0 | 783.5 | +15.5 |
| 21 | 802.8 | 812.6 | +9.8 |
| 22 | 825.5 | 837.5 | +12.1 |
| 23 | 833.9 | 847.1 | +13.2 |
| 24 | 839.5 | 852.9 | +13.4 |
| 25 | 902.0 | 923.1 | +21.1 |
| 26 | 920.0 | 932.2 | +12.2 |
| 27 | 940.1 | 960.6 | +20.5 |
| 28 | 974.8 | 986.9 | +12.1 |
| 29 | 976.4 | 1002.1 | +25.8 |
| 30 | 988.6 | 1012.0 | +23.4 |
| 31 | 1102.1 | 1116.0 | +13.9 |
| 32 | 1109.8 | 1124.6 | +14.8 |
| 33 | 1170.2 | 1160.6 | -9.6 |
| 34 | 1181.8 | 1183.0 | +1.2 |
| 35 | 1229.9 | 1210.1 | -19.8 |
| 36 | 1267.7 | 1271.1 | +3.4 |
| 37 | 1294.1 | 1300.9 | +6.8 |
| 38 | 1370.8 | 1377.2 | +6.5 |
| 39 | 1392.8 | 1394.0 | +1.2 |
| 40 | 1409.1 | 1431.6 | +22.5 |
| 41 | 1430.6 | 1441.4 | +10.8 |
| 42 | 1451.2 | 1469.7 | +18.5 |
| 43 | 1502.7 | 1518.3 | +15.5 |
| 44 | 1550.0 | 1579.3 | +29.3 |
| 45 | 1616.0 | 1643.2 | +27.2 |
| 46 | 1638.1 | 1667.7 | +29.6 |
| 47 | 1659.2 | 1690.9 | +31.7 |
| 48 | 1680.4 | 1727.0 | +46.6 |
| 49 | 3198.4 | 3240.8 | +42.4 |
| 50 | 3199.9 | 3242.8 | +42.9 |
| 51 | 3217.0 | 3259.4 | +42.4 |
| 52 | 3230.3 | 3272.0 | +41.7 |
| 53 | 3240.5 | 3283.4 | +42.9 |
| 54 | 3256.3 | 3298.7 | +42.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 3 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 11:37:07 → 2026-09-28 12:30:03, 3175 s, peak 4.26 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest