naphthalene+OCH3+vinyl+ C13H12O
P3c_5d15d13032 · SMILES C=Cc1ccc2c(OC)cccc2c1 · InChIKey HMGXXBICLKPSMR-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | 41.5 | 78.2 | +36.7 |
| 2 | 90.5 | 115.5 | +25.0 |
| 3 | 121.0 | 126.8 | +5.9 |
| 4 | 145.6 | 162.8 | +17.2 |
| 5 | 155.4 | 164.6 | +9.3 |
| 6 | 199.5 | 201.3 | +1.8 |
| 7 | 224.2 | 233.2 | +9.0 |
| 8 | 254.8 | 264.2 | +9.4 |
| 9 | 276.3 | 286.3 | +9.9 |
| 10 | 313.1 | 316.5 | +3.4 |
| 11 | 407.4 | 419.8 | +12.4 |
| 12 | 431.6 | 436.4 | +4.7 |
| 13 | 453.9 | 454.7 | +0.8 |
| 14 | 462.7 | 467.4 | +4.7 |
| 15 | 503.5 | 504.4 | +0.8 |
| 16 | 525.9 | 522.8 | -3.1 |
| 17 | 535.3 | 541.8 | +6.5 |
| 18 | 597.1 | 599.0 | +1.8 |
| 19 | 624.3 | 640.9 | +16.6 |
| 20 | 694.3 | 703.3 | +9.0 |
| 21 | 705.2 | 712.1 | +6.9 |
| 22 | 734.3 | 741.3 | +7.0 |
| 23 | 743.9 | 750.5 | +6.6 |
| 24 | 802.3 | 812.4 | +10.1 |
| 25 | 843.8 | 847.9 | +4.1 |
| 26 | 879.1 | 894.0 | +14.9 |
| 27 | 890.9 | 910.9 | +20.0 |
| 28 | 928.0 | 947.2 | +19.1 |
| 29 | 938.9 | 947.9 | +9.0 |
| 30 | 982.7 | 994.3 | +11.5 |
| 31 | 986.6 | 1014.6 | +27.9 |
| 32 | 997.7 | 1018.4 | +20.7 |
| 33 | 1001.2 | 1026.4 | +25.2 |
| 34 | 1022.2 | 1043.3 | +21.1 |
| 35 | 1067.5 | 1070.5 | +3.0 |
| 36 | 1114.6 | 1125.0 | +10.4 |
| 37 | 1129.7 | 1143.2 | +13.5 |
| 38 | 1170.5 | 1176.9 | +6.4 |
| 39 | 1175.5 | 1178.9 | +3.4 |
| 40 | 1204.6 | 1207.1 | +2.5 |
| 41 | 1206.3 | 1214.7 | +8.5 |
| 42 | 1221.0 | 1224.1 | +3.2 |
| 43 | 1277.5 | 1276.5 | -0.9 |
| 44 | 1294.3 | 1298.4 | +4.1 |
| 45 | 1341.8 | 1345.5 | +3.7 |
| 46 | 1362.1 | 1364.6 | +2.4 |
| 47 | 1395.2 | 1386.5 | -8.7 |
| 48 | 1409.6 | 1417.2 | +7.6 |
| 49 | 1415.4 | 1435.2 | +19.7 |
| 50 | 1474.2 | 1471.9 | -2.3 |
| 51 | 1483.4 | 1488.0 | +4.6 |
| 52 | 1497.4 | 1500.7 | +3.3 |
| 53 | 1514.5 | 1520.4 | +5.8 |
| 54 | 1523.8 | 1531.3 | +7.5 |
| 55 | 1525.2 | 1533.6 | +8.4 |
| 56 | 1550.3 | 1551.5 | +1.1 |
| 57 | 1559.3 | 1570.2 | +10.8 |
| 58 | 1601.9 | 1626.4 | +24.5 |
| 59 | 1625.2 | 1658.9 | +33.7 |
| 60 | 1684.2 | 1719.8 | +35.6 |
| 61 | 3075.5 | 3108.7 | +33.2 |
| 62 | 3159.6 | 3205.0 | +45.4 |
| 63 | 3183.3 | 3219.2 | +35.8 |
| 64 | 3186.6 | 3228.1 | +41.5 |
| 65 | 3208.0 | 3249.8 | +41.8 |
| 66 | 3213.5 | 3254.9 | +41.4 |
| 67 | 3215.4 | 3256.7 | +41.3 |
| 68 | 3220.3 | 3262.2 | +42.0 |
| 69 | 3229.9 | 3270.7 | +40.8 |
| 70 | 3238.9 | 3280.0 | +41.1 |
| 71 | 3248.7 | 3290.8 | +42.1 |
| 72 | 3270.3 | 3310.9 | +40.6 |
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, 2026-10-13 15:31:00 → 2026-10-13 18:34:56, 11035 s, peak 4.95 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest