naphthalene+Cl+ C10H7Cl
P3c_16116c90de · SMILES Clc1cccc2ccccc12 · InChIKey JTPNRXUCIXHOKM-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 | 104.3 | 121.9 | +17.5 |
| 2 | 165.2 | 169.6 | +4.4 |
| 3 | 223.9 | 231.7 | +7.9 |
| 4 | 225.5 | 237.4 | +11.8 |
| 5 | 390.5 | 386.9 | -3.6 |
| 6 | 394.1 | 406.8 | +12.7 |
| 7 | 427.8 | 431.9 | +4.1 |
| 8 | 445.1 | 451.5 | +6.3 |
| 9 | 496.9 | 488.9 | -8.1 |
| 10 | 497.2 | 506.7 | +9.5 |
| 11 | 537.3 | 539.4 | +2.2 |
| 12 | 609.1 | 621.8 | +12.7 |
| 13 | 669.8 | 669.3 | -0.5 |
| 14 | 736.5 | 744.1 | +7.6 |
| 15 | 774.7 | 782.0 | +7.3 |
| 16 | 803.2 | 807.7 | +4.5 |
| 17 | 803.7 | 811.8 | +8.1 |
| 18 | 847.8 | 854.5 | +6.6 |
| 19 | 906.7 | 927.7 | +21.0 |
| 20 | 952.9 | 974.0 | +21.1 |
| 21 | 993.2 | 1004.7 | +11.5 |
| 22 | 994.9 | 1019.0 | +24.1 |
| 23 | 1014.0 | 1035.8 | +21.8 |
| 24 | 1028.0 | 1051.0 | +23.0 |
| 25 | 1061.5 | 1067.1 | +5.7 |
| 26 | 1104.9 | 1114.0 | +9.1 |
| 27 | 1145.8 | 1152.0 | +6.2 |
| 28 | 1177.7 | 1182.8 | +5.1 |
| 29 | 1204.8 | 1195.8 | -8.9 |
| 30 | 1217.5 | 1218.9 | +1.4 |
| 31 | 1259.9 | 1253.3 | -6.6 |
| 32 | 1301.8 | 1305.6 | +3.8 |
| 33 | 1379.7 | 1373.8 | -5.9 |
| 34 | 1412.5 | 1416.7 | +4.1 |
| 35 | 1440.9 | 1445.7 | +4.8 |
| 36 | 1475.1 | 1474.4 | -0.8 |
| 37 | 1481.8 | 1492.5 | +10.7 |
| 38 | 1531.7 | 1525.8 | -5.9 |
| 39 | 1570.4 | 1582.4 | +12.0 |
| 40 | 1577.2 | 1591.8 | +14.6 |
| 41 | 1626.2 | 1662.8 | +36.6 |
| 42 | 3214.0 | 3254.1 | +40.2 |
| 43 | 3217.4 | 3256.7 | +39.2 |
| 44 | 3225.5 | 3264.9 | +39.4 |
| 45 | 3231.8 | 3271.2 | +39.4 |
| 46 | 3235.4 | 3275.0 | +39.6 |
| 47 | 3241.3 | 3281.4 | +40.1 |
| 48 | 3242.7 | 3282.3 | +39.6 |
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, 2026-10-10 02:27:59 → 2026-10-10 03:40:10, 4330 s, peak 2.99 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest