naphthalene+OH+vinyl+ C12H10O
P3c_55cca3aaf2 · SMILES C=Cc1ccc2cc(O)ccc2c1 · InChIKey XVZWMPLMWUJTCE-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 57.8 | 75.8 | +18.1 |
| 2 | 103.0 | 122.1 | +19.1 |
| 3 | 174.4 | 182.2 | +7.9 |
| 4 | 182.9 | 187.5 | +4.6 |
| 5 | 196.9 | 201.3 | +4.4 |
| 6 | 296.2 | 301.9 | +5.7 |
| 7 | 322.9 | 330.5 | +7.6 |
| 8 | 398.8 | 405.8 | +7.1 |
| 9 | 402.4 | 407.9 | +5.6 |
| 10 | 438.6 | 443.5 | +4.9 |
| 11 | 443.6 | 447.0 | +3.3 |
| 12 | 510.9 | 514.5 | +3.6 |
| 13 | 517.5 | 519.0 | +1.6 |
| 14 | 530.3 | 533.6 | +3.4 |
| 15 | 530.5 | 589.4 | +58.9 |
| 16 | 593.3 | 592.5 | -0.8 |
| 17 | 623.0 | 629.9 | +6.9 |
| 18 | 681.9 | 682.8 | +0.9 |
| 19 | 706.2 | 715.7 | +9.5 |
| 20 | 753.6 | 757.1 | +3.5 |
| 21 | 756.6 | 760.5 | +3.9 |
| 22 | 816.4 | 824.4 | +8.0 |
| 23 | 848.7 | 855.7 | +6.9 |
| 24 | 859.3 | 861.8 | +2.5 |
| 25 | 906.1 | 914.0 | +7.9 |
| 26 | 915.9 | 933.0 | +17.1 |
| 27 | 944.0 | 947.5 | +3.5 |
| 28 | 975.1 | 984.5 | +9.4 |
| 29 | 980.6 | 1001.8 | +21.2 |
| 30 | 985.3 | 1005.3 | +20.0 |
| 31 | 994.5 | 1015.9 | +21.4 |
| 32 | 1016.6 | 1038.1 | +21.4 |
| 33 | 1068.5 | 1069.8 | +1.3 |
| 34 | 1155.8 | 1155.8 | -0.0 |
| 35 | 1186.8 | 1184.0 | -2.8 |
| 36 | 1200.1 | 1205.2 | +5.1 |
| 37 | 1208.8 | 1215.4 | +6.7 |
| 38 | 1225.4 | 1227.1 | +1.7 |
| 39 | 1283.3 | 1284.5 | +1.2 |
| 40 | 1321.0 | 1320.2 | -0.7 |
| 41 | 1342.7 | 1342.9 | +0.2 |
| 42 | 1380.3 | 1386.0 | +5.7 |
| 43 | 1395.4 | 1401.3 | +5.9 |
| 44 | 1431.1 | 1431.8 | +0.7 |
| 45 | 1453.3 | 1452.6 | -0.7 |
| 46 | 1475.2 | 1469.7 | -5.5 |
| 47 | 1502.5 | 1517.3 | +14.8 |
| 48 | 1528.6 | 1541.9 | +13.4 |
| 49 | 1549.1 | 1555.7 | +6.5 |
| 50 | 1557.0 | 1574.4 | +17.4 |
| 51 | 1620.1 | 1621.3 | +1.3 |
| 52 | 1650.2 | 1665.5 | +15.3 |
| 53 | 1662.2 | 1701.2 | +39.0 |
| 54 | 3187.1 | 3222.4 | +35.3 |
| 55 | 3189.7 | 3231.5 | +41.8 |
| 56 | 3202.8 | 3244.0 | +41.2 |
| 57 | 3210.1 | 3251.1 | +41.0 |
| 58 | 3217.3 | 3259.4 | +42.0 |
| 59 | 3219.8 | 3262.4 | +42.6 |
| 60 | 3223.7 | 3264.7 | +41.0 |
| 61 | 3226.9 | 3267.5 | +40.6 |
| 62 | 3276.3 | 3316.9 | +40.6 |
| 63 | 3704.7 | 3740.0 | +35.3 |
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 13:18:56 → 2026-10-13 15:31:00, 7923 s, peak 4.13 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest