naphthalene+Cl C10H7Cl
B_6742691205 · SMILES Clc1ccc2ccccc2c1 · InChIKey CGYGETOMCSJHJU-UHFFFAOYSA-N
Cheap level done
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 | 101.5 | 119.2 | +17.7 |
| 2 | 184.0 | 189.5 | +5.5 |
| 3 | 216.3 | 225.2 | +8.9 |
| 4 | 273.6 | 289.9 | +16.2 |
| 5 | 355.4 | 359.0 | +3.6 |
| 6 | 404.4 | 419.0 | +14.6 |
| 7 | 415.6 | 423.8 | +8.2 |
| 8 | 486.3 | 497.9 | +11.6 |
| 9 | 520.5 | 528.6 | +8.1 |
| 10 | 524.9 | 532.5 | +7.7 |
| 11 | 611.8 | 616.7 | +4.9 |
| 12 | 635.6 | 654.3 | +18.7 |
| 13 | 654.4 | 658.6 | +4.3 |
| 14 | 760.1 | 773.2 | +13.1 |
| 15 | 772.9 | 790.5 | +17.6 |
| 16 | 782.5 | 791.6 | +9.0 |
| 17 | 826.6 | 841.4 | +14.8 |
| 18 | 860.6 | 869.5 | +8.9 |
| 19 | 871.1 | 894.4 | +23.3 |
| 20 | 901.8 | 927.1 | +25.3 |
| 21 | 954.4 | 964.1 | +9.8 |
| 22 | 955.0 | 987.9 | +32.9 |
| 23 | 967.1 | 1000.2 | +33.1 |
| 24 | 992.3 | 1023.9 | +31.6 |
| 25 | 1051.0 | 1061.4 | +10.5 |
| 26 | 1101.0 | 1117.0 | +16.0 |
| 27 | 1162.4 | 1160.5 | -1.9 |
| 28 | 1182.8 | 1172.3 | -10.4 |
| 29 | 1189.2 | 1188.5 | -0.8 |
| 30 | 1234.8 | 1229.4 | -5.4 |
| 31 | 1272.0 | 1280.0 | +8.0 |
| 32 | 1295.8 | 1305.4 | +9.5 |
| 33 | 1388.9 | 1390.1 | +1.1 |
| 34 | 1407.9 | 1399.7 | -8.2 |
| 35 | 1417.5 | 1425.5 | +8.0 |
| 36 | 1482.6 | 1498.4 | +15.8 |
| 37 | 1505.5 | 1519.4 | +13.9 |
| 38 | 1557.8 | 1585.9 | +28.1 |
| 39 | 1625.8 | 1658.9 | +33.0 |
| 40 | 1648.7 | 1677.1 | +28.4 |
| 41 | 1682.6 | 1729.7 | +47.1 |
| 42 | 3180.0 | 3223.5 | +43.4 |
| 43 | 3184.5 | 3228.1 | +43.7 |
| 44 | 3188.7 | 3231.9 | +43.2 |
| 45 | 3197.9 | 3240.9 | +43.0 |
| 46 | 3210.3 | 3253.1 | +42.9 |
| 47 | 3212.3 | 3255.2 | +42.9 |
| 48 | 3225.6 | 3268.0 | +42.4 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-06 14:12:54 → 2026-10-06 14:51:41, 2327 s, peak 2.99 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest